Experiment: 4QY4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2GRC	Ensemble of 2GRC, 2OSS, 3D7C, 2OUO, 2OO1, 3DAI, 3DWY.
experimental model	PDB	2OSS	Ensemble of 2GRC, 2OSS, 3D7C, 2OUO, 2OO1, 3DAI, 3DWY.
experimental model	PDB	3D7C	Ensemble of 2GRC, 2OSS, 3D7C, 2OUO, 2OO1, 3DAI, 3DWY.
experimental model	PDB	2OUO	Ensemble of 2GRC, 2OSS, 3D7C, 2OUO, 2OO1, 3DAI, 3DWY.
experimental model	PDB	2OO1	Ensemble of 2GRC, 2OSS, 3D7C, 2OUO, 2OO1, 3DAI, 3DWY.
experimental model	PDB	3DAI	Ensemble of 2GRC, 2OSS, 3D7C, 2OUO, 2OO1, 3DAI, 3DWY.
experimental model	PDB	3DWY	Ensemble of 2GRC, 2OSS, 3D7C, 2OUO, 2OO1, 3DAI, 3DWY.

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	15% PEG 6K, 8% ethylene glycol, 0.01M ZnCl2, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.18

Symmetry
Space Group	P 31

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		2014-07-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97630	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.97	55.73	100	0.219	0.141	11.9	6.6	28970	28970			18.046

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.99	2.04	100		3.29	1.324	2.8	6	10355

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	Ensemble of 2GRC, 2OSS, 3D7C, 2OUO, 2OO1, 3DAI, 3DWY.	1.97	55.73	28970	27508	1415	98.75	0.22633	0.22633	0.22367	0.27889	RANDOM	36.384

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]
0.73	0.36		0.73		-2.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.008
r_dihedral_angle_4_deg	16.889
r_dihedral_angle_3_deg	15.297
r_dihedral_angle_1_deg	5.866
r_long_range_B_refined	5.054
r_long_range_B_other	5.01
r_scangle_other	3.162
r_mcangle_it	2.262
r_mcangle_other	2.262
r_scbond_it	1.941

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.008
r_dihedral_angle_4_deg	16.889
r_dihedral_angle_3_deg	15.297
r_dihedral_angle_1_deg	5.866
r_long_range_B_refined	5.054
r_long_range_B_other	5.01
r_scangle_other	3.162
r_mcangle_it	2.262
r_mcangle_other	2.262
r_scbond_it	1.941
r_scbond_other	1.94
r_angle_refined_deg	1.6
r_mcbond_it	1.473
r_mcbond_other	1.472
r_angle_other_deg	0.84
r_chiral_restr	0.091
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001