Experiment: 4REQ

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.74	48

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	95	IMAGE PLATE AREA DETECTOR	MARRESEARCH	MIRROR	1995-09-13	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 5.2R		ELETTRA	5.2R

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	2.2	20	99.8	0.103	0.103	5.3	4.3		164181		3.5	40

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)
1	2.2	2.32	99.9		0.379	0.379	1.6	3.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1REQ	2.2	20	164053	7570	99.9	0.232	0.222	0.277	RANDOM	38

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
p_scangle_it	4.5
p_scbond_it	3.3
p_mcangle_it	3.2
p_mcbond_it	2.2
p_multtor_nbd	0.178
p_chiral_restr	0.147
p_singtor_nbd	0.129
p_xyhbond_nbd	0.125
p_planar_d	0.049
p_angle_d	0.043

RMS Deviations
Key	Refinement Restraint Deviation
p_scangle_it	4.5
p_scbond_it	3.3
p_mcangle_it	3.2
p_mcbond_it	2.2
p_multtor_nbd	0.178
p_chiral_restr	0.147
p_singtor_nbd	0.129
p_xyhbond_nbd	0.125
p_planar_d	0.049
p_angle_d	0.043
p_bond_d	0.012
p_plane_restr	0.004
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor