4BO7

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				24% (W/V) PEG1500, 20% (W/V) GLYCEROL, 1 MM N-(2,3-DIHYDRO-1H-INDEN-5-YL)TETRAZOLO[1,5-B] PYRIDAZIN-6-AMINE, FINAL PROTEIN CONCENTRATION 6.7 MG/ML

Crystal Properties
Matthews coefficient	Solvent content
1.95	36.85

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	SAGITALLY FOCUSING GE(220) AND A MULTILAYER	2012-10-09	M	SINGLE WAVELENGTH

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

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	2.6	37.26	98.7	0.12	11.3	4.3		27396		-3	24

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	2.6	2.74	97		0.51	3.1	4.2

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 4BNW	2.6	37.29	25985	1367	98.37	0.20009	0.19718	0.25573	RANDOM	36.126

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]
-0.44			-1.73		2.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.583
r_dihedral_angle_4_deg	18.091
r_dihedral_angle_3_deg	15.728
r_dihedral_angle_1_deg	5.448
r_mcangle_it	4.508
r_scbond_it	3.035
r_mcbond_it	2.691
r_mcbond_other	2.691
r_angle_refined_deg	1.436
r_angle_other_deg	1.269

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.583
r_dihedral_angle_4_deg	18.091
r_dihedral_angle_3_deg	15.728
r_dihedral_angle_1_deg	5.448
r_mcangle_it	4.508
r_scbond_it	3.035
r_mcbond_it	2.691
r_mcbond_other	2.691
r_angle_refined_deg	1.436
r_angle_other_deg	1.269
r_chiral_restr	0.071
r_bond_refined_d	0.013
r_bond_other_d	0.006
r_gen_planes_refined	0.006
r_gen_planes_other	0.005
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