5OLX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	25% PEG4000, 100 mM Na acetate

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.63

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 PILATUS3 2M	CRL	2016-09-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE MASSIF-1	0.969	ESRF	MASSIF-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	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	1.38	52	98	0.145	0.071	0.993	6.7	4.8		43356	3	3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.38	1.46	94.4		0.7	0.34	0.523	1.9	4.7

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.38	20	41219	2060	97.77	0.15665	0.15406	0.20936	RANDOM	11.341

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]
0.67			-0.6		-0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.219
r_dihedral_angle_4_deg	19.101
r_sphericity_free	14.443
r_dihedral_angle_3_deg	12.137
r_sphericity_bonded	5.715
r_dihedral_angle_1_deg	5.625
r_rigid_bond_restr	4.748
r_scangle_other	2.736
r_long_range_B_refined	2.705
r_long_range_B_other	2.499

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.219
r_dihedral_angle_4_deg	19.101
r_sphericity_free	14.443
r_dihedral_angle_3_deg	12.137
r_sphericity_bonded	5.715
r_dihedral_angle_1_deg	5.625
r_rigid_bond_restr	4.748
r_scangle_other	2.736
r_long_range_B_refined	2.705
r_long_range_B_other	2.499
r_angle_refined_deg	2.472
r_scbond_it	2.463
r_scbond_other	2.462
r_mcangle_other	1.958
r_mcangle_it	1.923
r_mcbond_it	1.564
r_mcbond_other	1.485
r_angle_other_deg	1.227
r_chiral_restr	0.166
r_bond_refined_d	0.028
r_gen_planes_refined	0.015
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