4BNU

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.1 M SODIUM CACODYLATE PH 6.5, 1 M TRI-SODIUM CITRATE, 1 MM 2-PHENYL-4-(1,2, 4-TRIAZOL-4-YL)QUINAZOLINE, FINAL PROTEIN CONCENTRATION 6.7 MG/ML

Crystal Properties
Matthews coefficient	Solvent content
1.99	38.15

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	MIRRORS	2012-07-25	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	37.49	98.7	0.11	6.2	4		60483		-3	19.9

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	2.05	95.8		0.51	2	3.2

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 4BNT CHAIN A	2	37.52	57222	3058	98.14	0.20353	0.20122	0.24717	RANDOM	35.906

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]
2.88			-2.18		-0.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.215
r_dihedral_angle_4_deg	17.701
r_dihedral_angle_3_deg	14.077
r_dihedral_angle_1_deg	5.653
r_mcangle_it	4.303
r_scbond_it	3.65
r_mcbond_it	2.826
r_mcbond_other	2.826
r_angle_refined_deg	1.601
r_angle_other_deg	1.431

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.215
r_dihedral_angle_4_deg	17.701
r_dihedral_angle_3_deg	14.077
r_dihedral_angle_1_deg	5.653
r_mcangle_it	4.303
r_scbond_it	3.65
r_mcbond_it	2.826
r_mcbond_other	2.826
r_angle_refined_deg	1.601
r_angle_other_deg	1.431
r_chiral_restr	0.085
r_bond_refined_d	0.015
r_bond_other_d	0.009
r_gen_planes_refined	0.009
r_gen_planes_other	0.006
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_mcangle_other
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