Experiment: 6DFN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		in house model

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		292	Grid of PEG 3350 vs. MgCl2 with a buffer of Bis-TRIS at pH 6-6.5

Crystal Properties
Matthews coefficient	Solvent content
1.99	38.23

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	RAYONIX MX-300		2015-05-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CLSI BEAMLINE 08ID-1	0.97949	CLSI	08ID-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim 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	2.11	30	94.9	0.05	0.067	0.045	9.4	2		51361

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	2.15	2.19	90.9		0.623	0.851	0.576	0.529		1.8

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	in house model	2.1	29.47	48761	2598	89.24	0.24837	0.2475	0.26503	RANDOM	62.522

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]
40.14	-3.73	7.61	-58.16	11.19	18.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.364
r_dihedral_angle_4_deg	17.687
r_dihedral_angle_3_deg	13.893
r_dihedral_angle_1_deg	4.836
r_long_range_B_refined	3.854
r_long_range_B_other	3.854
r_mcangle_it	1.68
r_mcangle_other	1.68
r_scangle_other	1.677
r_angle_refined_deg	1.158

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.364
r_dihedral_angle_4_deg	17.687
r_dihedral_angle_3_deg	13.893
r_dihedral_angle_1_deg	4.836
r_long_range_B_refined	3.854
r_long_range_B_other	3.854
r_mcangle_it	1.68
r_mcangle_other	1.68
r_scangle_other	1.677
r_angle_refined_deg	1.158
r_scbond_it	1.061
r_scbond_other	1.06
r_mcbond_it	1.029
r_mcbond_other	1.029
r_angle_other_deg	0.906
r_chiral_restr	0.069
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d	0.002
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