Experiment: 6FUR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6EH6

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.2 M NH4 SO4, 0.1 M MES, 25% PEG 4K

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.79

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		2012-10-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9200	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.73	46.34	94.8	0.074	0.088	0.996	11.1	3.3		96229

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.73	1.77	98.6		0.656	0.777	0.663	2	3.5

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	6EH6	1.73	46.34	91379	4819	94.75	0.19101	0.18921	0.2	0.22563	0.23	RANDOM	26.356

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]
-0.45		-0.27	-0.5		0.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.183
r_dihedral_angle_3_deg	14.581
r_dihedral_angle_4_deg	11.885
r_dihedral_angle_1_deg	7.559
r_long_range_B_other	6.779
r_long_range_B_refined	6.778
r_scangle_other	2.328
r_angle_refined_deg	1.901
r_mcangle_other	1.847
r_mcangle_it	1.846

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.183
r_dihedral_angle_3_deg	14.581
r_dihedral_angle_4_deg	11.885
r_dihedral_angle_1_deg	7.559
r_long_range_B_other	6.779
r_long_range_B_refined	6.778
r_scangle_other	2.328
r_angle_refined_deg	1.901
r_mcangle_other	1.847
r_mcangle_it	1.846
r_scbond_it	1.541
r_scbond_other	1.534
r_mcbond_it	1.125
r_mcbond_other	1.125
r_angle_other_deg	1.059
r_chiral_restr	0.124
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
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