Experiment: 2VQ7

X-RAY DIFFRACTION

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

Crystal Properties
Matthews coefficient	Solvent content
4.37	71.66

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	CCD	ADSC CCD			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	2.6	30	97.3	0.12	8	3		110675

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	2.6	2.7	86.1		0.45	2.3	2.4

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	2.6	188.98	104806	5539	98.1	0.249	0.248	0.269	RANDOM	52

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]
-1.14	-0.57		-1.14		1.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.117
r_dihedral_angle_3_deg	18.766
r_dihedral_angle_4_deg	15.973
r_dihedral_angle_1_deg	6.477
r_scangle_it	2.379
r_scbond_it	1.485
r_angle_refined_deg	1.422
r_mcangle_it	1.018
r_mcbond_it	0.601
r_symmetry_hbond_refined	0.523

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.117
r_dihedral_angle_3_deg	18.766
r_dihedral_angle_4_deg	15.973
r_dihedral_angle_1_deg	6.477
r_scangle_it	2.379
r_scbond_it	1.485
r_angle_refined_deg	1.422
r_mcangle_it	1.018
r_mcbond_it	0.601
r_symmetry_hbond_refined	0.523
r_nbtor_refined	0.317
r_nbd_refined	0.206
r_symmetry_vdw_refined	0.173
r_xyhbond_nbd_refined	0.16
r_chiral_restr	0.102
r_bond_refined_d	0.012
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