2C31

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		27V/V % PEG 550MME, 100MM BIS-TRIS PH 6.5, 50MM CACL2

Crystal Properties
Matthews coefficient	Solvent content
2.8	53.61

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	SILICON TOROIDAL MIRROR COATED WITH RHODIUM	2004-07-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	1.73	29.24	99.8	0.1	17.9	7.1		140751		2	21.13

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	1.73	1.82	100		0.49	3.8	7.1

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 1JSC	1.73	29.2	272696	12699	99.6	0.1505	0.1505	0.1749	RANDOM BUT WITH TWIN RELATED REFLECTIONS IN SAME SET	25.19

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]
2.81	2.18		2.81		-5.63

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	22.73
c_scangle_it	2.79
c_scbond_it	1.875
c_mcangle_it	1.673
c_angle_deg	1.29298
c_mcbond_it	1.052
c_improper_angle_d	0.9397
c_bond_d	0.006619
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	22.73
c_scangle_it	2.79
c_scbond_it	1.875
c_mcangle_it	1.673
c_angle_deg	1.29298
c_mcbond_it	1.052
c_improper_angle_d	0.9397
c_bond_d	0.006619
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