2VQZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		1 MICROLITRE OF PROTEIN SOLUTION AT 11 MG PER ML IN 50 MM TRIS-HCL (PH 8.0), 200 MM NACL, 2 MM DTT, 5 MM M7GTP WITH AN EQUAL VOLUME OF A SOLUTION CONTAINING 0.1 M CITRIC ACID PH 4.6, 1.6-1.8 M SODIUM FORMATE.

Crystal Properties
Matthews coefficient	Solvent content
2.51	51

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	100	CCD	ADSC CCD		2007-07-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	2.3	30	98.4	0.08	8.59	3.48		40785

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	2.3	2.38	97.3		0.48	1.79	3.38

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	SAD	THROUGHOUT	NONE	2.3	29.53	40781	2165	99.7	0.189	0.186	0.235	RANDOM	32.47

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]
0.44			0.68		-1.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.379
r_dihedral_angle_4_deg	18.647
r_dihedral_angle_3_deg	16.121
r_dihedral_angle_1_deg	6.267
r_scangle_it	3.232
r_scbond_it	2.095
r_angle_refined_deg	1.519
r_mcangle_it	1.124
r_mcbond_it	0.728
r_symmetry_vdw_refined	0.333

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.379
r_dihedral_angle_4_deg	18.647
r_dihedral_angle_3_deg	16.121
r_dihedral_angle_1_deg	6.267
r_scangle_it	3.232
r_scbond_it	2.095
r_angle_refined_deg	1.519
r_mcangle_it	1.124
r_mcbond_it	0.728
r_symmetry_vdw_refined	0.333
r_nbtor_refined	0.292
r_symmetry_hbond_refined	0.205
r_nbd_refined	0.2
r_xyhbond_nbd_refined	0.173
r_chiral_restr	0.093
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded