6IPF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M HEPES pH 7.5, 18% PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.48	50.34

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		2018-05-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL32XU	1	SPring-8	BL32XU

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim 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	1.77	30	99.7	0.075	0.998	12.82	5.57		44400

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.77	1.88	98.9		0.77	0.794	2.13	5.68

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	1.77	30	42170	2267	99.74	0.18962	0.18811	0.21818	RANDOM	34.539

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]
-0.31			-1.38		1.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.79
r_dihedral_angle_4_deg	18.544
r_dihedral_angle_3_deg	11.899
r_long_range_B_refined	5.21
r_long_range_B_other	5.209
r_dihedral_angle_1_deg	4.991
r_scangle_other	3.106
r_mcangle_it	2.577
r_mcangle_other	2.576
r_scbond_it	2.008

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.79
r_dihedral_angle_4_deg	18.544
r_dihedral_angle_3_deg	11.899
r_long_range_B_refined	5.21
r_long_range_B_other	5.209
r_dihedral_angle_1_deg	4.991
r_scangle_other	3.106
r_mcangle_it	2.577
r_mcangle_other	2.576
r_scbond_it	2.008
r_scbond_other	2.007
r_mcbond_it	1.626
r_mcbond_other	1.626
r_angle_refined_deg	1.387
r_angle_other_deg	0.991
r_chiral_restr	0.07
r_bond_refined_d	0.008
r_gen_planes_refined	0.006
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded