Experiment: 4UXH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		0.1 M TRI-SODIUM CITRATE PH 5.5, 20 % (W/V) PEG 3000, 1 MM AP5DT, 1 MM DTHD, 1 MM APPNHP, 3 MM MGCL2

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.89

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	PIXEL	DECTRIS PILATUS 6M		2013-03-13	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	2.4	45.84	99.9	0.12	11	8.2		16728		2

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	2.4	2.49	99.6		0.69	2.7	7.5

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	2.4	55.55	15762	829	99.59	0.19839	0.19546	0.25694	RANDOM	49.68

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]
0.79	0.39		0.79		-2.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.416
r_dihedral_angle_4_deg	17.422
r_dihedral_angle_3_deg	13.719
r_long_range_B_refined	6.392
r_long_range_B_other	6.391
r_dihedral_angle_1_deg	5.88
r_scangle_other	4.532
r_scbond_it	3.141
r_scbond_other	3.14
r_mcangle_it	3.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.416
r_dihedral_angle_4_deg	17.422
r_dihedral_angle_3_deg	13.719
r_long_range_B_refined	6.392
r_long_range_B_other	6.391
r_dihedral_angle_1_deg	5.88
r_scangle_other	4.532
r_scbond_it	3.141
r_scbond_other	3.14
r_mcangle_it	3.09
r_mcangle_other	3.089
r_mcbond_it	1.904
r_mcbond_other	1.903
r_angle_refined_deg	1.694
r_angle_other_deg	1.027
r_chiral_restr	0.086
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_bond_other_d	0.004
r_gen_planes_other	0.003
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