Experiment: 1OHW

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.7		pH 5.70

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.79

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	SYNCHROTRON	ELETTRA BEAMLINE 5.2R		ELETTRA	5.2R

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	2.3	30	96.1	0.073	6.6779	2.22		88767

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	2.3	2.42	96.7		0.16	4.14	2.18

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	OTHER	THROUGHOUT	2.3	30	84308	4412	95.9	0.19	0.188	0.215	RANDOM	12.66

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]
-1.97		-1.47	-0.5		1.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.549
r_scangle_it	1.29
r_angle_refined_deg	1.157
r_scbond_it	0.863
r_angle_other_deg	0.847
r_mcangle_it	0.433
r_symmetry_vdw_refined	0.404
r_symmetry_vdw_other	0.34
r_symmetry_hbond_refined	0.318
r_mcbond_it	0.243

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.549
r_scangle_it	1.29
r_angle_refined_deg	1.157
r_scbond_it	0.863
r_angle_other_deg	0.847
r_mcangle_it	0.433
r_symmetry_vdw_refined	0.404
r_symmetry_vdw_other	0.34
r_symmetry_hbond_refined	0.318
r_mcbond_it	0.243
r_nbd_other	0.24
r_nbd_refined	0.198
r_xyhbond_nbd_refined	0.148
r_nbtor_other	0.086
r_chiral_restr	0.071
r_gen_planes_other	0.018
r_bond_refined_d	0.012
r_gen_planes_refined	0.01
r_bond_other_d	0.002
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