5K8C

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3RF7	PDB entry 3RF7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	277	7-9% PEG-8000, 100 mM homopipes, 1 M tetramethylammonium chloride

Crystal Properties
Matthews coefficient	Solvent content
3.16	61.03

Symmetry
Space Group	P 63 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	Bruker Platinum 135		2015-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	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	1.85	93.18	99.3	0.083	0.083	11.2	7.6		44036

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.85	1.95	99		0.399	3.1	4.7

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	PDB entry 3RF7	1.85	93.18	41818	2218	99.34	0.18052	0.17851	0.21811	RANDOM	19.154

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	0.24		0.48		-1.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.577
r_dihedral_angle_4_deg	21.318
r_dihedral_angle_3_deg	14.761
r_dihedral_angle_1_deg	6.559
r_long_range_B_refined	6.248
r_long_range_B_other	6.247
r_scangle_other	4.258
r_scbond_it	2.871
r_scbond_other	2.865
r_mcangle_other	2.423

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.577
r_dihedral_angle_4_deg	21.318
r_dihedral_angle_3_deg	14.761
r_dihedral_angle_1_deg	6.559
r_long_range_B_refined	6.248
r_long_range_B_other	6.247
r_scangle_other	4.258
r_scbond_it	2.871
r_scbond_other	2.865
r_mcangle_other	2.423
r_mcangle_it	2.422
r_angle_refined_deg	2.042
r_mcbond_it	1.729
r_mcbond_other	1.728
r_angle_other_deg	1.085
r_chiral_restr	0.123
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
r_bond_other_d	0.001
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