6EKY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5OXU

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291	1.6M sodium potassium phosphate pH 5.6, 3% MPD, soaking 100mM 1-Naphthol, 20% methanol

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.15

Symmetry
Space Group	P 1 21 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 PILATUS 6M	KB mirrors	2015-12-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	0.9792	ALBA	XALOC

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	1.23	48.06	99.7	0.062	0.027	0.999	13.6	6		96881

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.23	1.25

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	FOURIER SYNTHESIS	THROUGHOUT	5OXU	1.23	48.06	92082	4775	99.71	0.16055	0.16008	0.16944	RANDOM	15.524

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]
-0.21		0.63	-0.92		0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.971
r_dihedral_angle_4_deg	17.46
r_rigid_bond_restr	14.137
r_dihedral_angle_3_deg	12.053
r_dihedral_angle_1_deg	5.717
r_long_range_B_refined	3.857
r_long_range_B_other	3.856
r_sphericity_bonded	3.336
r_scangle_other	1.376
r_angle_refined_deg	1.359

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.971
r_dihedral_angle_4_deg	17.46
r_rigid_bond_restr	14.137
r_dihedral_angle_3_deg	12.053
r_dihedral_angle_1_deg	5.717
r_long_range_B_refined	3.857
r_long_range_B_other	3.856
r_sphericity_bonded	3.336
r_scangle_other	1.376
r_angle_refined_deg	1.359
r_angle_other_deg	0.993
r_mcangle_it	0.914
r_mcangle_other	0.914
r_scbond_it	0.843
r_scbond_other	0.843
r_mcbond_it	0.531
r_mcbond_other	0.53
r_chiral_restr	0.084
r_gen_planes_other	0.008
r_bond_refined_d	0.007
r_gen_planes_refined	0.006
r_bond_other_d	0.004
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_sphericity_free