Experiment: 7REQ

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		pH 7.50

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	MARRESEARCH	MIRROR	1996-06-01	M	SINGLE WAVELENGTH

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	97	0.107	0.107	11	4.5		160294		3.5	32

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	94		0.165	0.165	6	3.2

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	1REQ	2.2	20	157423	7245	95.4	0.195	0.183	0.229	SAME AS 1REQ	26

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]
-0.13		0.72	-0.33		2.44

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	34.3
p_staggered_tor	15.8
p_scangle_it	4.8
p_scbond_it	3.5
p_mcangle_it	2.8
p_planar_tor	2.5
p_mcbond_it	2
p_multtor_nbd	0.186
p_xhyhbond_nbd	0.15
p_chiral_restr	0.141

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	34.3
p_staggered_tor	15.8
p_scangle_it	4.8
p_scbond_it	3.5
p_mcangle_it	2.8
p_planar_tor	2.5
p_mcbond_it	2
p_multtor_nbd	0.186
p_xhyhbond_nbd	0.15
p_chiral_restr	0.141
p_singtor_nbd	0.13
p_xyhbond_nbd	0.114
p_planar_d	0.048
p_angle_d	0.042
p_bond_d	0.012
p_plane_restr	0.004
p_angle_deg
p_hb_or_metal_coord
p_orthonormal_tor
p_special_tor