Experiment: 6C9T

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6C2S

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	282	60% Tacsimate (v/v) pH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.2

Symmetry
Space Group	P 41

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD		2014-04-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97857	APS	21-ID-G

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	2.073	59.01	98.3	0.066	0.07	0.024	0.999	21	8.5		22136

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	2.073	2.108	100		0.946	1.007	0.343	0.85	2.4	8.6

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	6C2S	2.07	59.01	21079	1057	98.33	0.27508	0.27184	0.33441	RANDOM	46.007

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]
1.12			1.12		-2.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.322
r_dihedral_angle_3_deg	18.22
r_dihedral_angle_4_deg	15.935
r_long_range_B_refined	7.78
r_long_range_B_other	7.632
r_dihedral_angle_1_deg	6.592
r_mcangle_it	5.042
r_mcangle_other	5.04
r_scangle_other	4.365
r_mcbond_it	3.549

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.322
r_dihedral_angle_3_deg	18.22
r_dihedral_angle_4_deg	15.935
r_long_range_B_refined	7.78
r_long_range_B_other	7.632
r_dihedral_angle_1_deg	6.592
r_mcangle_it	5.042
r_mcangle_other	5.04
r_scangle_other	4.365
r_mcbond_it	3.549
r_mcbond_other	3.543
r_scbond_it	3.034
r_scbond_other	3.033
r_angle_refined_deg	1.707
r_angle_other_deg	1.046
r_chiral_restr	0.084
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
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