Experiment: 5X68

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	0.1 M Tris (pH 8.5), 13% polyethylene glycol 4000, and 15% glycerol

Crystal Properties
Matthews coefficient	Solvent content
3.17	61.2

Symmetry
Space Group	H 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	AREA DETECTOR	ADSC QUANTUM 210		2012-12-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 5C (4A)	1	PAL/PLS	5C (4A)

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.1	88.37	96.5	0.06	0.063	25.6	3.9		55790

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	2.1	88.37	55790	2972	96.5	0.211	0.209	0.256	RANDOM	55.05

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	37.133
r_dihedral_angle_4_deg	21.292
r_dihedral_angle_3_deg	18.44
r_long_range_B_refined	7.505
r_long_range_B_other	7.492
r_dihedral_angle_1_deg	6.863
r_scangle_other	5.173
r_mcangle_it	4.329
r_mcangle_other	4.329
r_scbond_it	3.227

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.133
r_dihedral_angle_4_deg	21.292
r_dihedral_angle_3_deg	18.44
r_long_range_B_refined	7.505
r_long_range_B_other	7.492
r_dihedral_angle_1_deg	6.863
r_scangle_other	5.173
r_mcangle_it	4.329
r_mcangle_other	4.329
r_scbond_it	3.227
r_scbond_other	3.227
r_mcbond_it	2.831
r_mcbond_other	2.829
r_angle_refined_deg	0.666
r_angle_other_deg	0.498
r_chiral_restr	0.045
r_bond_refined_d	0.003
r_gen_planes_refined	0.001
r_bond_other_d
r_gen_planes_other
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