Experiment: 6GR9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6GR8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20 % PEG3350, 10 % ethylene glycol, 0.1 M bis-tris-propane pH 7.5, 0.2 M sodium sulfate

Crystal Properties
Matthews coefficient	Solvent content
2.95	58.24

Symmetry
Space Group	P 31 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 PILATUS3 R CdTe 300K		2014-09-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	2.25	71.55	100	0.07	0.999	14.8	5.2		23264

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.25	2.32	100		0.689	2	4.9

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	6GR8	2.25	71.55	22049	1177	99.9	0.18379	0.18165	0.22443	RANDOM	44.179

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]
-0.38	-0.19		-0.38		1.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.256
r_dihedral_angle_4_deg	23.903
r_dihedral_angle_3_deg	16.685
r_long_range_B_refined	7.643
r_long_range_B_other	7.557
r_dihedral_angle_1_deg	6.465
r_scangle_other	5.648
r_mcangle_it	4.499
r_mcangle_other	4.498
r_scbond_it	3.548

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.256
r_dihedral_angle_4_deg	23.903
r_dihedral_angle_3_deg	16.685
r_long_range_B_refined	7.643
r_long_range_B_other	7.557
r_dihedral_angle_1_deg	6.465
r_scangle_other	5.648
r_mcangle_it	4.499
r_mcangle_other	4.498
r_scbond_it	3.548
r_scbond_other	3.533
r_mcbond_other	2.97
r_mcbond_it	2.969
r_angle_refined_deg	1.329
r_angle_other_deg	0.824
r_chiral_restr	0.062
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
r_bond_other_d	0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded