Experiment: 4UZ9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		200 MM AMMONIUM SULFATE 100 MM MES 6.5 35 % W/V PEP 629 20MM SOS

Crystal Properties
Matthews coefficient	Solvent content
2.7	55

Symmetry
Space Group	P 41 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		2014-04-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	2.2	97	100	0.16	13.4	7.1		25372		-3	26.2

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	2.2	65.58	24266	1030	99.97	0.19196	0.19007	0.23653	RANDOM	39.04

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]
1.19			1.19		-2.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.934
r_dihedral_angle_4_deg	22.521
r_dihedral_angle_3_deg	15.456
r_dihedral_angle_1_deg	6.581
r_mcangle_it	3.599
r_scbond_it	3.441
r_mcbond_other	2.224
r_mcbond_it	2.223
r_angle_refined_deg	1.674
r_angle_other_deg	0.864

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.934
r_dihedral_angle_4_deg	22.521
r_dihedral_angle_3_deg	15.456
r_dihedral_angle_1_deg	6.581
r_mcangle_it	3.599
r_scbond_it	3.441
r_mcbond_other	2.224
r_mcbond_it	2.223
r_angle_refined_deg	1.674
r_angle_other_deg	0.864
r_chiral_restr	0.096
r_bond_refined_d	0.014
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_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