Experiment: 4BMS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		0.1M BIS-TRIS PROPANE PH 8.0, CONTAINING 16% (W/V) PEG 3350, 0.2M KSCN AND 5% (W/V) ETHYLENE GLYCOL. PROTEIN AT 20 MG ML-1. CRYSTALS WERE SOAKED IN 10 MM NADPH FOR 5 MIN.

Crystal Properties
Matthews coefficient	Solvent content
3.3	35

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	CCD	ADSC CCD		2013-02-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02		Diamond	I02

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	2.89	74.54	99.2	0.18	7.4	4.2		52465		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	2.89	2.93	98.8		0.73	2	4.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.89	74.54	49788	2675	99.06	0.26942	0.26818	0.27	0.29254	0.3	RANDOM	34.207

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]
-2.94		2.97	-0.3		2.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.291
r_dihedral_angle_3_deg	17.353
r_dihedral_angle_4_deg	15.847
r_dihedral_angle_1_deg	6.367
r_mcangle_it	3.333
r_mcbond_it	1.991
r_mcbond_other	1.99
r_scbond_it	1.815
r_angle_refined_deg	1.597
r_angle_other_deg	0.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.291
r_dihedral_angle_3_deg	17.353
r_dihedral_angle_4_deg	15.847
r_dihedral_angle_1_deg	6.367
r_mcangle_it	3.333
r_mcbond_it	1.991
r_mcbond_other	1.99
r_scbond_it	1.815
r_angle_refined_deg	1.597
r_angle_other_deg	0.99
r_chiral_restr	0.075
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.005
r_gen_planes_other	0.004
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