6FR7

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.2M KSCN, 0.1M Bis-Tris, 20% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.51	50.9

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 PILATUS3 S 6M		2012-03-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	2.31	72.53	97.1	0.077	0.108	9.2	3.7		21302

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.31	2.37	97.3		0.862	1.077	2.5	3.9

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	6EH8	2.31	72.53	20191	1094	96.71	0.2222	0.21917	0.27707	RANDOM	58.711

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]
1.33		-0.63	3.28		-4.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.231
r_dihedral_angle_4_deg	21.585
r_dihedral_angle_3_deg	20.195
r_dihedral_angle_1_deg	8.678
r_long_range_B_refined	5.994
r_long_range_B_other	5.923
r_angle_refined_deg	1.938
r_angle_other_deg	1.102
r_scbond_it	0.572
r_mcangle_it	0.557

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.231
r_dihedral_angle_4_deg	21.585
r_dihedral_angle_3_deg	20.195
r_dihedral_angle_1_deg	8.678
r_long_range_B_refined	5.994
r_long_range_B_other	5.923
r_angle_refined_deg	1.938
r_angle_other_deg	1.102
r_scbond_it	0.572
r_mcangle_it	0.557
r_mcangle_other	0.557
r_scangle_other	0.447
r_mcbond_it	0.307
r_mcbond_other	0.307
r_scbond_other	0.263
r_chiral_restr	0.114
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
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