Experiment: 1F0L

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1MDT

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	2 MICROLITERS OF PROTEIN SOLUTION CONSISTING OF: 8 MG/ML WILD TYPE DIPHTHERIA TOXIN MONOMER + APUP, 0.5 MILLIMOLAR EDTA, 50 MILLIMOLAR TRIS-HCL, PH 7.5 PLUS 2 MICROLITERS OF RESERVIOR SOLUTION CONSISTING OF: 17% PEG 8000, 1 MOLAR SODIUM CHLORIDE, 50 MILLIMOLAR TRIS-HCL, PH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2	38.5

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 167.77	α = 90
b = 134.88	β = 90
c = 46.87	γ = 90

Symmetry
Space Group	P 21 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4		1997-11-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X12B		NSLS	X12B

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.55	40	97	0.057	6.8	3.9	583084	149412			20.1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.55	1.62	81.5		0.285	2.5	2.8	18092

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R	1MDT	1.55	40	149412	149412	7212	97	0.188	0.188	0.188	0.238	NCS-RELATED (G.PFLUEGL)

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
78	7782	9442

RMS Deviations
Key	Refinement Restraint Deviation
s_non_zero_chiral_vol	0.045
s_zero_chiral_vol	0.044
s_anti_bump_dis_restr	0.039
s_similar_adp_cmpnt	0.031
s_from_restr_planes	0.0256
s_angle_d	0.023
s_bond_d	0.008
s_similar_dist
s_rigid_bond_adp_cmpnt
s_approx_iso_adps

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8300
Nucleic Acid Atoms
Solvent Atoms	1809
Heterogen Atoms	95

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
SHELXL	refinement
SHELXL-97	refinement
CCP4	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.