Experiment: 1OHV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1GTX	PDB ENTRY 1GTX

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.7		pH 5.70

Crystal Properties
Matthews coefficient	Solvent content
2.41	49.04

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				M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF		ESRF

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	3	28.2	90.8	0.085	5.1	2.2		39236

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	93		0.2	3.25	2.04

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1GTX	2.3	30	76236	4018	89.8	0.188	0.221	RANDOM	18.17

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]
-2.77		-0.71	1.1		1.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.888
r_dihedral_angle_1_deg	3.704
r_scangle_it	2.31
r_scbond_it	1.312
r_angle_refined_deg	1.296
r_mcangle_it	0.82
r_angle_other_deg	0.743
r_symmetry_hbond_refined	0.455
r_mcbond_it	0.405
r_symmetry_vdw_refined	0.313

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.888
r_dihedral_angle_1_deg	3.704
r_scangle_it	2.31
r_scbond_it	1.312
r_angle_refined_deg	1.296
r_mcangle_it	0.82
r_angle_other_deg	0.743
r_symmetry_hbond_refined	0.455
r_mcbond_it	0.405
r_symmetry_vdw_refined	0.313
r_symmetry_vdw_other	0.3
r_symmetry_hbond_other	0.275
r_nbd_refined	0.231
r_nbd_other	0.204
r_xyhbond_nbd_refined	0.159
r_xyhbond_nbd_other	0.143
r_chiral_restr	0.079
r_bond_refined_d	0.011
r_gen_planes_refined	0.004
r_gen_planes_other	0.004
r_bond_other_d	0.001
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_nbtor_other
r_metal_ion_refined
r_metal_ion_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