Experiment: 6TY0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	LIQUID DIFFUSION		293	20 mM Tris pH 8, 75 mM NaCl, 1 mM DTT and 300 mM ZnCl2

Crystal Properties
Matthews coefficient	Solvent content
3.55	64

Symmetry
Space Group	F 41 3 2

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		2013-02-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.97625	ESRF	ID29

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	112.94	100	0.055	0.058	0.012	0.999	45	20		22243

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	2	2.11	100		0.88	6

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	SAD	THROUGHOUT	2.1	112.94	18395	878	99.97	0.18564	0.18423	0.21417	RANDOM	44.583

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.511
r_dihedral_angle_3_deg	16.691
r_dihedral_angle_4_deg	15.709
r_long_range_B_refined	10.078
r_long_range_B_other	9.89
r_scangle_other	7.108
r_dihedral_angle_1_deg	6.397
r_mcangle_other	4.814
r_mcangle_it	4.812
r_scbond_it	4.599

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.511
r_dihedral_angle_3_deg	16.691
r_dihedral_angle_4_deg	15.709
r_long_range_B_refined	10.078
r_long_range_B_other	9.89
r_scangle_other	7.108
r_dihedral_angle_1_deg	6.397
r_mcangle_other	4.814
r_mcangle_it	4.812
r_scbond_it	4.599
r_scbond_other	4.599
r_mcbond_it	3.487
r_mcbond_other	3.466
r_angle_refined_deg	1.709
r_angle_other_deg	0.786
r_chiral_restr	0.097
r_bond_refined_d	0.014
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