4BL5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4B8W	PDB ENTRY 4B8W

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.1M BIS-TRIS-PROPANE PH 7.5, 0.15M SODIUM CHLORIDE, 25% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.36

Symmetry
Space Group	P 1

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		2012-09-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04		Diamond	I04

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	29.64	97.4	0.14	61.2	2.1		113998		3.3	42.5

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	2.64	78.1		1.15	3.3	2.1

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 4B8W	2.6	29.66	107442	5653	96.68	0.22482	0.22163	0.28565	RANDOM	45.598

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]
-0.71	0.2	-0.37	0.27	-0.3	0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.711
r_dihedral_angle_4_deg	16.524
r_dihedral_angle_3_deg	15.449
r_dihedral_angle_1_deg	6.553
r_mcangle_it	2.338
r_mcbond_it	1.43
r_mcbond_other	1.43
r_angle_refined_deg	1.38
r_scbond_it	1.324
r_angle_other_deg	0.816

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.711
r_dihedral_angle_4_deg	16.524
r_dihedral_angle_3_deg	15.449
r_dihedral_angle_1_deg	6.553
r_mcangle_it	2.338
r_mcbond_it	1.43
r_mcbond_other	1.43
r_angle_refined_deg	1.38
r_scbond_it	1.324
r_angle_other_deg	0.816
r_chiral_restr	0.069
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001
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