2VU7

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	7.3	277	MICROBATCH METHOD; PROTEIN AT 40.5 MG/ML IN 10MM SODIUM PHOSPHATE WITH 250 MM SODIUM MESO-TARTRATE (PH=7.3) AND 2.5% (V/V) GLYCEROL; CRYSTALS GROWN AT 4 C.

Crystal Properties
Matthews coefficient	Solvent content
1.8	31.3

Symmetry
Space Group	P 21 21 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	TOROIDAL FOCUSING MIRROR	2008-04-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X6A		NSLS	X6A

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	1.08	20	98.1	0.06	26.3	5.1		85314		2

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	1.08	1.1	79.2		0.33	2	2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.08	19.9	80942	4262	100	0.129	0.128	0.143	RANDOM	11.49

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]
-1.02			0.46		0.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.066
r_dihedral_angle_4_deg	17.653
r_dihedral_angle_3_deg	10.928
r_dihedral_angle_1_deg	7.203
r_scangle_it	3.685
r_scbond_it	2.946
r_mcangle_it	2.353
r_mcbond_it	1.79
r_angle_refined_deg	1.727
r_nbtor_refined	0.311

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.066
r_dihedral_angle_4_deg	17.653
r_dihedral_angle_3_deg	10.928
r_dihedral_angle_1_deg	7.203
r_scangle_it	3.685
r_scbond_it	2.946
r_mcangle_it	2.353
r_mcbond_it	1.79
r_angle_refined_deg	1.727
r_nbtor_refined	0.311
r_nbd_refined	0.206
r_symmetry_vdw_refined	0.206
r_xyhbond_nbd_refined	0.187
r_chiral_restr	0.108
r_symmetry_hbond_refined	0.103
r_bond_refined_d	0.015
r_gen_planes_refined	0.011
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