Experiment: 4BGG

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3Q4U	PDB ENTRY 3Q4U

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.2M AMMONIUM CITRATE, 20%(W/V) PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.89	57.49

Symmetry
Space Group	I 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	100	PIXEL	DECTRIS PILATUS 2M		2012-10-21	M	SINGLE WAVELENGTH

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

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	2.56	52.91	97	0.06	10.9	3.6		49502		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	2.56	2.64	98.5		0.31	3.2	3.7

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 3Q4U	2.56	52.97	46724	2487	96.7	0.21685	0.21518	0.2472	RANDOM	59.705

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]
1.21		0.54	1.09		-2.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.067
r_dihedral_angle_4_deg	24.555
r_dihedral_angle_3_deg	15.728
r_dihedral_angle_1_deg	6.586
r_scbond_it	1.711
r_angle_refined_deg	1.615
r_angle_other_deg	1.209
r_mcangle_it	1.152
r_mcbond_it	0.646
r_mcbond_other	0.646

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.067
r_dihedral_angle_4_deg	24.555
r_dihedral_angle_3_deg	15.728
r_dihedral_angle_1_deg	6.586
r_scbond_it	1.711
r_angle_refined_deg	1.615
r_angle_other_deg	1.209
r_mcangle_it	1.152
r_mcbond_it	0.646
r_mcbond_other	0.646
r_chiral_restr	0.087
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
r_bond_other_d	0.007
r_gen_planes_other	0.007
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