6AYM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4WKN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	100 mM MES pH 6.5, 600 mM Sodium Chloride, 20% (w/v) PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.3	47.2

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	CCD	RAYONIX MX-225		2017-06-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.97931	APS	31-ID

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	1.25	70.05	98.3	0.99	14.8	7.3		134158

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	1.25	1.27	96.5		0.65	1.9	7.4

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	4WKN	1.25	70.05	127260	6807	98.19	0.19041	0.18959	0.20532	RANDOM	15.327

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]
-0.48			0.32		0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.53
r_dihedral_angle_4_deg	17.915
r_dihedral_angle_3_deg	12.972
r_dihedral_angle_1_deg	6.07
r_long_range_B_refined	4.755
r_long_range_B_other	4.755
r_scangle_other	1.879
r_mcangle_it	1.426
r_mcangle_other	1.425
r_angle_refined_deg	1.335

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.53
r_dihedral_angle_4_deg	17.915
r_dihedral_angle_3_deg	12.972
r_dihedral_angle_1_deg	6.07
r_long_range_B_refined	4.755
r_long_range_B_other	4.755
r_scangle_other	1.879
r_mcangle_it	1.426
r_mcangle_other	1.425
r_angle_refined_deg	1.335
r_scbond_it	1.162
r_scbond_other	1.161
r_angle_other_deg	0.935
r_mcbond_it	0.83
r_mcbond_other	0.829
r_chiral_restr	0.139
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