Experiment: 5OLS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	200 mM potassium chloride and 20% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
	34.36

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		2015-10-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.97912	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	2.2	61.7	99.8	0.998	13.4	6.9		22486

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	2.2	2.26	99.5		0.553	1.6	7.2

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	5OLQ	2.2	61.38	21253	1182	99.79	0.23506	0.233	0.27105	RANDOM	67.136

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]
-2.56			2.03		0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.581
r_dihedral_angle_3_deg	14.228
r_dihedral_angle_4_deg	9.495
r_dihedral_angle_1_deg	7.311
r_long_range_B_refined	2.001
r_long_range_B_other	2.001
r_angle_refined_deg	1.381
r_angle_other_deg	0.93
r_mcangle_it	0.626
r_mcangle_other	0.626

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.581
r_dihedral_angle_3_deg	14.228
r_dihedral_angle_4_deg	9.495
r_dihedral_angle_1_deg	7.311
r_long_range_B_refined	2.001
r_long_range_B_other	2.001
r_angle_refined_deg	1.381
r_angle_other_deg	0.93
r_mcangle_it	0.626
r_mcangle_other	0.626
r_scangle_other	0.606
r_scbond_it	0.407
r_scbond_other	0.407
r_mcbond_it	0.366
r_mcbond_other	0.365
r_chiral_restr	0.172
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
r_bond_other_d	0.002
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