Experiment: 1AMH

X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.6	277	CRYSTALLIZED AT 277 K FROM 10 MG/ML PROTEIN SOLUTION USING 22% PEG 3350, 10 MM CACL2 AND 0.15M NH4CL AS PRECIPITANT AT PH=5.6 (0.1 M SODIUM CITRATE).

Crystal Properties
Matthews coefficient	Solvent content
2.07	61

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 45.92	α = 90
b = 49.79	β = 97.34
c = 89.88	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	IMAGE PLATE	RIGAKU		1995-12-18	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.52	100	94.5	0.12	0.131	7.7	3.1		13312			36.25

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.5	2.6	91.9		0.296	0.312	2.63	3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1BRB	2.5	100	2	13312	1183	85	0.182	0.182	0.19	0.242	0.24	RANDOM	18.64

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]

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	26.17
x_scangle_it	4.106
x_mcangle_it	3.015
x_scbond_it	2.959
x_mcbond_it	1.894
x_angle_deg	1.369
x_improper_angle_d	1.304
x_bond_d	0.007
x_bond_d_na
x_bond_d_prot

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3328
Nucleic Acid Atoms
Solvent Atoms	131
Heterogen Atoms	2

Software

Software
Software Name	Purpose
bioteX	data collection
bioteX	data reduction
X-PLOR	model building
X-PLOR	refinement
bioteX	data scaling
X-PLOR	phasing

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.