2W7P

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2W7O	PDB ENTRY 2W7O

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		70 MM NACL,1.35 MM KCL, 2.1 MM NA2HPO4, 0.75 MM KH2PO4, PH 7.4, 5 MM GLYCEROL, 0.5 MM EDTA, 0.5 MM DTT, 2.5 MM 2-MERCHAPTOETHANOL, 0.05% NONIDET P-40, 2.5 MM CACL2, 2.5 MM DATP, 11% PEG5000MME, 0.1 M AMMONIUM ACETATE,10 MM MES PH 6.5

Crystal Properties
Matthews coefficient	Solvent content
4.4	75.7

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	MARRESEARCH		2007-10-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F		APS	21-ID-F

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	3.71	44.65	96.9	0.15	10.4	5.4		23041			62.5

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	3.7	3.93	86.4		0.62	2.9	5.5

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 2W7O	3.71	44.65	23026	1113	96.9	0.236	0.236	0.273	RANDOM	95.5

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]
25.2			-47.35		22.15

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	22
c_scangle_it	2.54
c_mcangle_it	2.16
c_angle_deg	1.5
c_scbond_it	1.45
c_mcbond_it	1.19
c_improper_angle_d	0.96
c_bond_d	0.009
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	22
c_scangle_it	2.54
c_mcangle_it	2.16
c_angle_deg	1.5
c_scbond_it	1.45
c_mcbond_it	1.19
c_improper_angle_d	0.96
c_bond_d	0.009
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot