Experiment: 5OLR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM succinic acid, sodium phosphate glycine buffer pH 6.0 and 25 % (w/v) PEG 1500

Crystal Properties
Matthews coefficient	Solvent content
1.93	36.31

Symmetry
Space Group	P 21 21 21

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		2014-12-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.97949	Diamond	I04

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.07	48.4	94.3	0.998	11.3	3.2		536956

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	1.07	1.09	33.1		0.378	0.9	1.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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		THROUGHOUT	1.07	48.4	509939	26889	94.32	0.1458	0.1447	0.16643	RANDOM	11.582

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]
0.11			-0.31		0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.516
r_sphericity_free	23.039
r_dihedral_angle_4_deg	11.861
r_dihedral_angle_3_deg	10.866
r_sphericity_bonded	7.352
r_dihedral_angle_1_deg	7.217
r_rigid_bond_restr	4.915
r_long_range_B_refined	3.443
r_long_range_B_other	3.443
r_scangle_other	1.822

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.516
r_sphericity_free	23.039
r_dihedral_angle_4_deg	11.861
r_dihedral_angle_3_deg	10.866
r_sphericity_bonded	7.352
r_dihedral_angle_1_deg	7.217
r_rigid_bond_restr	4.915
r_long_range_B_refined	3.443
r_long_range_B_other	3.443
r_scangle_other	1.822
r_angle_refined_deg	1.538
r_scbond_it	1.515
r_scbond_other	1.51
r_mcangle_other	1.19
r_mcangle_it	1.189
r_angle_other_deg	1.079
r_mcbond_it	0.961
r_mcbond_other	0.956
r_chiral_restr	0.099
r_bond_refined_d	0.011
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.002
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