Experiment: 4B0H

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4AOZ	PDB ENTRY 4AOZ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5		0.2 M LICL, 0.1 M NA ACETATE PH 5.0, 20 % (W/V) PEG6000

Crystal Properties
Matthews coefficient	Solvent content
2.32	46.95

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	PIXEL	DECTRIS PILATUS 6M		2012-04-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	1.18	35.01	92.8	0.15	8.1	7.3		132942

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	1.18	1.24	100		1.33	2.2	7.3

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 4AOZ	1.18	35.04	132942	7058	92.79	0.11924	0.11712	0.16006	RANDOM	15.003

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]
0.19			-0.08		-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	75.558
r_dihedral_angle_2_deg	34.851
r_dihedral_angle_4_deg	19.361
r_sphericity_bonded	15.958
r_dihedral_angle_3_deg	13.232
r_dihedral_angle_1_deg	7.304
r_rigid_bond_restr	5.625
r_angle_refined_deg	2.302
r_angle_other_deg	1.013
r_chiral_restr	0.147

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	75.558
r_dihedral_angle_2_deg	34.851
r_dihedral_angle_4_deg	19.361
r_sphericity_bonded	15.958
r_dihedral_angle_3_deg	13.232
r_dihedral_angle_1_deg	7.304
r_rigid_bond_restr	5.625
r_angle_refined_deg	2.302
r_angle_other_deg	1.013
r_chiral_restr	0.147
r_bond_refined_d	0.023
r_gen_planes_refined	0.012
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other