Experiment: 2QH5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294	0.1M Bis-tris, 25% PEG 3350, 0.2M Sodium chloride, pH 5.5, 10% Glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.5

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	MAR CCD 165 mm	MIRRORS	2007-06-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.97960	APS	31-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	50	99.8	0.089	0.059	4.5	4.6	28910	28910			55.06

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.38	99.2		0.77	0.63	0.8	3.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.3	20	27812	27812	931	99.87	0.23521	0.23521	0.2335	0.289	RANDOM	69.524

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]
3.59			1.26		-4.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.177
r_dihedral_angle_4_deg	20.94
r_dihedral_angle_3_deg	19.571
r_scangle_it	8.244
r_dihedral_angle_1_deg	6.107
r_scbond_it	5.787
r_mcangle_it	5.52
r_mcbond_it	3.52
r_angle_refined_deg	1.173
r_nbtor_refined	0.314

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.177
r_dihedral_angle_4_deg	20.94
r_dihedral_angle_3_deg	19.571
r_scangle_it	8.244
r_dihedral_angle_1_deg	6.107
r_scbond_it	5.787
r_mcangle_it	5.52
r_mcbond_it	3.52
r_angle_refined_deg	1.173
r_nbtor_refined	0.314
r_symmetry_hbond_refined	0.197
r_xyhbond_nbd_refined	0.194
r_nbd_refined	0.17
r_symmetry_vdw_refined	0.142
r_chiral_restr	0.087
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded