Experiment: 5UXI

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	1.8M ammonium sulfate, 180 mM NaCl, 90 mM cacodylate

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.53

Symmetry
Space Group	P 65 2 2

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 325 mm CCD		2011-06-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.97	SSRL	BL9-2

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	29.96	98.6	72.3	20.2		17521

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	29.96	16587	541	97.71	0.20645	0.20453	0.26802	RANDOM	35.309

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]
0.05	0.02		0.05		-0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.358
r_dihedral_angle_4_deg	27.017
r_dihedral_angle_3_deg	14.568
r_long_range_B_refined	7.255
r_long_range_B_other	7.24
r_scangle_other	5.813
r_dihedral_angle_1_deg	5.337
r_scbond_it	3.815
r_scbond_other	3.813
r_mcangle_it	3.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.358
r_dihedral_angle_4_deg	27.017
r_dihedral_angle_3_deg	14.568
r_long_range_B_refined	7.255
r_long_range_B_other	7.24
r_scangle_other	5.813
r_dihedral_angle_1_deg	5.337
r_scbond_it	3.815
r_scbond_other	3.813
r_mcangle_it	3.307
r_mcangle_other	3.307
r_mcbond_it	2.529
r_mcbond_other	2.509
r_angle_refined_deg	1.68
r_angle_other_deg	0.876
r_chiral_restr	0.096
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
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