2V7Q

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.2		pH 8.2

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.21

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	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	2.1	69.7	99.2	0.11	9.1	3.5		212416

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	2.1	2.21	97.7		0.42	2	3.1

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 1OHH	2.1	37.19	201634	10665	99	0.193	0.19	0.245	RANDOM	41.41

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]
-2.17			-1.19		3.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.165
r_dihedral_angle_4_deg	17.156
r_dihedral_angle_3_deg	15.62
r_dihedral_angle_1_deg	5.344
r_scangle_it	5.114
r_scbond_it	3.58
r_mcangle_it	2.117
r_mcbond_it	1.329
r_angle_refined_deg	1.22
r_nbtor_refined	0.298

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.165
r_dihedral_angle_4_deg	17.156
r_dihedral_angle_3_deg	15.62
r_dihedral_angle_1_deg	5.344
r_scangle_it	5.114
r_scbond_it	3.58
r_mcangle_it	2.117
r_mcbond_it	1.329
r_angle_refined_deg	1.22
r_nbtor_refined	0.298
r_symmetry_vdw_refined	0.247
r_nbd_refined	0.194
r_symmetry_hbond_refined	0.172
r_xyhbond_nbd_refined	0.14
r_chiral_restr	0.081
r_bond_refined_d	0.01
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_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