4BO2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4BNW	PDB ENTRY 4BNW, LIGAND-FREE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		0.8 M SUCCINIC ACID PH 7.0, 1 MM 1-(1-ETHYLBENZIMIDAZOL-2-YL)-3-(2-METHOXYPHENYL)UREA, FINAL PROTEIN CONCENTRATION 5 MG/ML

Crystal Properties
Matthews coefficient	Solvent content
2.12	42.13

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	MIRRORS	2012-09-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.9	38.53	88.5	0.07	12.3	4.1		67510		-3	21.7

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	1.9	1.94	56		0.32	4.3	3.7

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 4BNW, LIGAND-FREE	1.9	38.56	63200	3363	87.29	0.23671	0.23498	0.26923	RANDOM	39.625

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]
5.22			-2.25		-2.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.376
r_dihedral_angle_4_deg	17.403
r_dihedral_angle_3_deg	14.49
r_dihedral_angle_1_deg	5.773
r_angle_refined_deg	1.693
r_angle_other_deg	1.475
r_chiral_restr	0.096
r_bond_refined_d	0.016
r_gen_planes_refined	0.01
r_bond_other_d	0.009

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.376
r_dihedral_angle_4_deg	17.403
r_dihedral_angle_3_deg	14.49
r_dihedral_angle_1_deg	5.773
r_angle_refined_deg	1.693
r_angle_other_deg	1.475
r_chiral_restr	0.096
r_bond_refined_d	0.016
r_gen_planes_refined	0.01
r_bond_other_d	0.009
r_gen_planes_other	0.007
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded