Experiment: 4BJ8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP			THE PROTEIN SOLUTION (1.6 MG/ML; 50 MM TRIS-HCL. PH 7) WAS MIXED WITH BIOTIN SOLUTION (1 MG/ML; 5 MM TRIS, PH 8.8, 8 MM CHES, PH 9.5) IN 10:1 V/V RATIO BEFORE CRYSTALLIZATION. SITTING DROPS WITH 300 NL OF PROTEIN-LIGAND SOLUTION AND 150 NL OF WELL SOLUTION (0.18 M MAGNESIUM CHLORIDE, 0.09 M BIS TRIS, PH 5.5, 23% W/V PEG 3350) WERE USED. 30% V/V GLYCEROL IN WELL SOLUTION WAS ADDED TO THE DROP BEFORE FREEZING IN LIQUID NITROGEN.

Crystal Properties
Matthews coefficient	Solvent content
2.2	43

Symmetry
Space Group	P 21 21 2

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 QUANTUM 4		2012-05-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2		ESRF	ID23-2

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	2.4	25	100	0.12	14	8.2		74935		-3

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	2.4	2.5	99		0.61	3	8.3

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 1WBI	2.4	24.58	71194	3741	99.81	0.19546	0.19173	0.26596	RANDOM	27.233

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]
1.44			-0.78		-0.66

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.86
r_dihedral_angle_3_deg	17.426
r_dihedral_angle_4_deg	17.132
r_dihedral_angle_1_deg	7.176
r_angle_refined_deg	1.749
r_angle_other_deg	0.863
r_chiral_restr	0.096
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d	0.002

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.86
r_dihedral_angle_3_deg	17.426
r_dihedral_angle_4_deg	17.132
r_dihedral_angle_1_deg	7.176
r_angle_refined_deg	1.749
r_angle_other_deg	0.863
r_chiral_restr	0.096
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
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