4BO4

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		0.1M HEPES PH 7.0, 1M SUCCINIC ACID, 1% (W/V) PEG MME 2000, 1MM N-(2-METHOXYPHENYL)-3,4- DIHYDRO-2H-QUINOLINE-1-CARBOXAMIDE, FINAL PROTEIN CONCENTRATION 5 MG/ML

Crystal Properties
Matthews coefficient	Solvent content
1.99	38.11

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	MARRESEARCH	MIRRORS	2012-09-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I911-2		MAX II	I911-2

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	2.7	30.82	99.7	0.1	9.1	3.9		25271		-3	39.2

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	2.7	2.85	100		0.49	2.5	4

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-FRE	2.7	22.95	23947	1246	99.18	0.20884	0.20621	0.25963	RANDOM	49.247

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]
2.73			-1.05		-1.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.397
r_dihedral_angle_3_deg	15.581
r_dihedral_angle_4_deg	14.303
r_dihedral_angle_1_deg	5.627
r_mcangle_it	5.103
r_scbond_it	3.375
r_mcbond_it	3.128
r_mcbond_other	3.128
r_angle_refined_deg	1.381
r_angle_other_deg	1.209

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.397
r_dihedral_angle_3_deg	15.581
r_dihedral_angle_4_deg	14.303
r_dihedral_angle_1_deg	5.627
r_mcangle_it	5.103
r_scbond_it	3.375
r_mcbond_it	3.128
r_mcbond_other	3.128
r_angle_refined_deg	1.381
r_angle_other_deg	1.209
r_chiral_restr	0.068
r_bond_refined_d	0.01
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