Experiment: 6P8X

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Calcium chloride, 20% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.87

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 PILATUS3 6M		2016-02-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	1.0000	ALS	5.0.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.1	30	97.5	0.152	0.18	0.095	3.9	3.4		34585

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.18	93.4		0.533	0.637	0.343	0.862	1.86	3.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.11	29.86	32118	1594	96.74	0.26758	0.26529	0.31292	RANDOM	32.236

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]
-0.06	0.02	0.03	0.09		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.563
r_dihedral_angle_4_deg	21.178
r_dihedral_angle_3_deg	16.741
r_dihedral_angle_1_deg	5.187
r_long_range_B_refined	4.882
r_long_range_B_other	4.852
r_scangle_other	3.035
r_mcangle_it	2.762
r_mcangle_other	2.761
r_scbond_it	1.937

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.563
r_dihedral_angle_4_deg	21.178
r_dihedral_angle_3_deg	16.741
r_dihedral_angle_1_deg	5.187
r_long_range_B_refined	4.882
r_long_range_B_other	4.852
r_scangle_other	3.035
r_mcangle_it	2.762
r_mcangle_other	2.761
r_scbond_it	1.937
r_scbond_other	1.928
r_mcbond_it	1.797
r_mcbond_other	1.786
r_angle_refined_deg	1.481
r_angle_other_deg	1.43
r_chiral_restr	0.079
r_bond_refined_d	0.01
r_bond_other_d	0.007
r_gen_planes_refined	0.007
r_gen_planes_other	0.007
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5328
Nucleic Acid Atoms
Solvent Atoms	193
Heterogen Atoms	254