Experiment: 5UB7

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE		298	20 mM Tris pH 8.0, 300 mM NaCl

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.06

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	IMAGE PLATE	RIGAKU RAXIS IV++		2014-02-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.48	43.38	99.89	5.77	6.8		29224

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	2.48	43.38	29224	1567	99.86	0.19478	0.19161	0.25497	RANDOM	41.424

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]
0.28			-0.17		-0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.041
r_dihedral_angle_4_deg	15.941
r_dihedral_angle_3_deg	14.098
r_dihedral_angle_1_deg	7.354
r_long_range_B_refined	7.134
r_long_range_B_other	7.13
r_scangle_other	5.221
r_mcangle_other	3.609
r_mcangle_it	3.608
r_scbond_it	3.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.041
r_dihedral_angle_4_deg	15.941
r_dihedral_angle_3_deg	14.098
r_dihedral_angle_1_deg	7.354
r_long_range_B_refined	7.134
r_long_range_B_other	7.13
r_scangle_other	5.221
r_mcangle_other	3.609
r_mcangle_it	3.608
r_scbond_it	3.27
r_scbond_other	3.269
r_mcbond_it	2.442
r_mcbond_other	2.433
r_angle_refined_deg	1.727
r_angle_other_deg	1.007
r_chiral_restr	0.086
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