Experiment: 1OHY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.7		pH 5.70

Crystal Properties
Matthews coefficient	Solvent content
2.44	39

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE

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	85.7	0.098	6.6199	2.5		42804

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	2.95	78.9		0.31	2.44	2.47

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	THROUGHOUT	2.8	30	40293	2079	84.8	0.198	0.229	RANDOM	9.8

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]
-1.46		-2.12	-0.84		0.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.931
r_angle_other_deg	1.454
r_angle_refined_deg	1.345
r_symmetry_vdw_other	0.357
r_symmetry_vdw_refined	0.342
r_symmetry_hbond_refined	0.321
r_nbd_other	0.268
r_nbd_refined	0.219
r_xyhbond_nbd_refined	0.159
r_scangle_it	0.135

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.931
r_angle_other_deg	1.454
r_angle_refined_deg	1.345
r_symmetry_vdw_other	0.357
r_symmetry_vdw_refined	0.342
r_symmetry_hbond_refined	0.321
r_nbd_other	0.268
r_nbd_refined	0.219
r_xyhbond_nbd_refined	0.159
r_scangle_it	0.135
r_scbond_it	0.1
r_nbtor_other	0.092
r_chiral_restr	0.07
r_mcangle_it	0.038
r_mcbond_it	0.019
r_bond_other_d	0.018
r_gen_planes_other	0.016
r_bond_refined_d	0.012
r_gen_planes_refined	0.008
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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