Experiment: 6RFN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4I15

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	20% PEG 3350, 0.4 M sodium formate, 0.3 M guanidine, 0.1 M MES pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2.68	54.05

Symmetry
Space Group	C 1 2 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 PILATUS 6M		2016-04-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97625	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim 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	2.28	65.21	98.3	0.078	0.092	0.049	0.996	10.7	3.4		37946

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.28	2.29	96.5		0.551	0.655	0.35	0.864	2.3	3.3

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	4I15	2.29	65.21	36118	1821	98.35	0.16689	0.16403	0.22227	RANDOM	47.125

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]
4.94		-0.61	1.2		-4.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.38
r_dihedral_angle_3_deg	16.789
r_dihedral_angle_4_deg	15.942
r_long_range_B_other	9.266
r_long_range_B_refined	9.265
r_scangle_other	7.344
r_dihedral_angle_1_deg	6.685
r_mcangle_other	6.266
r_mcangle_it	6.264
r_scbond_it	5.097

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.38
r_dihedral_angle_3_deg	16.789
r_dihedral_angle_4_deg	15.942
r_long_range_B_other	9.266
r_long_range_B_refined	9.265
r_scangle_other	7.344
r_dihedral_angle_1_deg	6.685
r_mcangle_other	6.266
r_mcangle_it	6.264
r_scbond_it	5.097
r_scbond_other	5.096
r_mcbond_it	4.355
r_mcbond_other	4.347
r_angle_refined_deg	1.683
r_angle_other_deg	1.375
r_chiral_restr	0.082
r_bond_refined_d	0.01
r_gen_planes_refined	0.008
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