4B7S

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4B7D	PDB ENTRY 4B7D

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, PH 5.5

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.33

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	MARRESEARCH	MIRRORS	2012-07-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1		ALS	8.3.1

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	1.84	92.02	94.4	0.09	8.3	3.9		63160		1.5	23.5

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	1.84	1.94	69.4		0.6	1.5	3.1

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 4B7D	1.84	61.24	59932	3187	94.38	0.16887	0.16586	0.2242	RANDOM	22.611

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]
-0.26		-0.3	-1.03		1.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.612
r_dihedral_angle_4_deg	19.641
r_dihedral_angle_3_deg	14.383
r_dihedral_angle_1_deg	5.748
r_scangle_it	4.497
r_scbond_it	3.038
r_angle_refined_deg	1.847
r_mcangle_it	1.77
r_mcbond_it	1.068
r_chiral_restr	0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.612
r_dihedral_angle_4_deg	19.641
r_dihedral_angle_3_deg	14.383
r_dihedral_angle_1_deg	5.748
r_scangle_it	4.497
r_scbond_it	3.038
r_angle_refined_deg	1.847
r_mcangle_it	1.77
r_mcbond_it	1.068
r_chiral_restr	0.13
r_bond_refined_d	0.022
r_gen_planes_refined	0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded