Experiment: 4UYU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		20 %W/V PEG 3350 0.1 M BT PROPANE PH 6.5 0.2 M NAI

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.66

Symmetry
Space Group	P 21 21 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 PILATUS		2013-12-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24		Diamond	I24

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.3	47	100	0.14	10.2	7		36714		-3

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	OTHER	THROUGHOUT	NONE	2.3	88.78	35576	1088	99.92	0.20945	0.20838	0.24346	RANDOM	46.897

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]
3.01			2.38		-5.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.667
r_dihedral_angle_4_deg	18.091
r_dihedral_angle_3_deg	15.037
r_dihedral_angle_1_deg	6.505
r_mcangle_it	2.58
r_scbond_it	1.939
r_mcbond_other	1.516
r_mcbond_it	1.515
r_angle_refined_deg	1.329
r_angle_other_deg	0.798

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.667
r_dihedral_angle_4_deg	18.091
r_dihedral_angle_3_deg	15.037
r_dihedral_angle_1_deg	6.505
r_mcangle_it	2.58
r_scbond_it	1.939
r_mcbond_other	1.516
r_mcbond_it	1.515
r_angle_refined_deg	1.329
r_angle_other_deg	0.798
r_chiral_restr	0.078
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded