6FR6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6EH8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	20% PEG 8K, 0.1 M Tris, 0.2M NH4SO4

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.22

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		2011-01-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.9795	Diamond	I02

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	2.98	36.52	98.8	0.096	0.132	11.6	4		10488

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	2.98	3.06	99.5		0.54	0.736	2.3	4.1

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	6EH8	2.98	36.52	9958	502	98.79	0.20545	0.20074	0.2	0.29906	0.29	RANDOM	57.738

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]
-1.32		1.11	-1.4		2.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.396
r_dihedral_angle_3_deg	21.569
r_dihedral_angle_4_deg	20.624
r_dihedral_angle_1_deg	9.944
r_long_range_B_refined	2.97
r_long_range_B_other	2.97
r_angle_refined_deg	1.957
r_angle_other_deg	1.11
r_mcangle_it	1.096
r_mcangle_other	1.096

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.396
r_dihedral_angle_3_deg	21.569
r_dihedral_angle_4_deg	20.624
r_dihedral_angle_1_deg	9.944
r_long_range_B_refined	2.97
r_long_range_B_other	2.97
r_angle_refined_deg	1.957
r_angle_other_deg	1.11
r_mcangle_it	1.096
r_mcangle_other	1.096
r_scangle_other	0.891
r_mcbond_it	0.616
r_mcbond_other	0.616
r_scbond_it	0.583
r_scbond_other	0.504
r_chiral_restr	0.108
r_bond_refined_d	0.016
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