Experiment: 2VQB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2VQ7	PDB ENTRY 2VQ7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		20% W/V PEG4000, 100 MM NA-HEPES, 1 MM NADP PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
4.28	60

Symmetry
Space Group	P 61

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100					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	2.8	30	99.7	0.08	13.1	3.2		86940

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	2.8	2.9	100		0.43	2.1	3.1

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 2VQ7	2.8	29.72	82568	4332	99.6	0.226	0.226	0.242	RANDOM	52.87

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]
-1.93	-0.96		-1.93		2.89

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.638
r_dihedral_angle_3_deg	19.124
r_dihedral_angle_4_deg	17.328
r_dihedral_angle_1_deg	6.62
r_scangle_it	2.17
r_angle_refined_deg	1.432
r_scbond_it	1.32
r_mcangle_it	0.982
r_mcbond_it	0.554
r_nbtor_refined	0.319

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.638
r_dihedral_angle_3_deg	19.124
r_dihedral_angle_4_deg	17.328
r_dihedral_angle_1_deg	6.62
r_scangle_it	2.17
r_angle_refined_deg	1.432
r_scbond_it	1.32
r_mcangle_it	0.982
r_mcbond_it	0.554
r_nbtor_refined	0.319
r_symmetry_hbond_refined	0.298
r_symmetry_vdw_refined	0.219
r_nbd_refined	0.214
r_xyhbond_nbd_refined	0.149
r_chiral_restr	0.099
r_bond_refined_d	0.012
r_gen_planes_refined	0.004
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