Experiment: 4D59

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4CI7	PDB ENTRY 4CI7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		20% V/V DMSO, 20 % V/V JEFFAMINE M2070, pH 8

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.94

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	100	PIXEL	DECTRIS PILATUS 2M		2014-05-09	M	SINGLE WAVELENGTH

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

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.84	55.4	83.5	0.07	13.6	2.6		59711		1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.84	1.88	83		0.59	2.7	2.5

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 4CI7	1.84	90.9	55915	2871	82.2	0.23043	0.22726	0.29128	RANDOM	31.433

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]
5.42	-0.4	-1.11	-1.7		-3.72

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.84
r_dihedral_angle_4_deg	16.71
r_dihedral_angle_3_deg	14.673
r_dihedral_angle_1_deg	6.266
r_mcangle_it	2.593
r_mcbond_it	1.696
r_mcbond_other	1.695
r_scbond_it	1.627
r_angle_refined_deg	1.323
r_angle_other_deg	0.753

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.84
r_dihedral_angle_4_deg	16.71
r_dihedral_angle_3_deg	14.673
r_dihedral_angle_1_deg	6.266
r_mcangle_it	2.593
r_mcbond_it	1.696
r_mcbond_other	1.695
r_scbond_it	1.627
r_angle_refined_deg	1.323
r_angle_other_deg	0.753
r_chiral_restr	0.08
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded