2ZQD

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2ZQ7	PDB ENTRY 2ZQ7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	1.95-2.10M Ammonium sulfate, 0.2M sodium citrate, PH5.50, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.61	53.06

Symmetry
Space Group	P 32 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	RIGAKU JUPITER 210	mirrors	2008-02-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL26B1	0.7	SPring-8	BL26B1

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	1.19	50	100	0.056	42.97	10.4		95363

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)
	1.19	1.21	99.8		0.375	5.02	7.8

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 2ZQ7	1.19	50	90431	4777	99.97	0.13972	0.13869	0.1587	RANDOM	12.746

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]
-0.08	-0.04		-0.08		0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.78
r_dihedral_angle_3_deg	10.615
r_dihedral_angle_4_deg	10.128
r_dihedral_angle_1_deg	6.301
r_sphericity_free	6.002
r_sphericity_bonded	4.39
r_scangle_it	3.6
r_scbond_it	2.823
r_rigid_bond_restr	1.943
r_mcangle_it	1.827

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.78
r_dihedral_angle_3_deg	10.615
r_dihedral_angle_4_deg	10.128
r_dihedral_angle_1_deg	6.301
r_sphericity_free	6.002
r_sphericity_bonded	4.39
r_scangle_it	3.6
r_scbond_it	2.823
r_rigid_bond_restr	1.943
r_mcangle_it	1.827
r_angle_refined_deg	1.494
r_mcbond_it	1.26
r_nbtor_refined	0.308
r_nbd_refined	0.208
r_symmetry_vdw_refined	0.162
r_xyhbond_nbd_refined	0.134
r_symmetry_hbond_refined	0.132
r_chiral_restr	0.085
r_bond_refined_d	0.01
r_gen_planes_refined	0.008
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