Experiment: 5ULG

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4RSC

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9.5	281	40% PEG 300, 200 mM NaCl, 100 mM CHES, pH 9.5

Crystal Properties
Matthews coefficient	Solvent content
3.15	61.01

Symmetry
Space Group	P 65

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2016-04-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-E	0.97918	APS	24-ID-E

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	2.1	50	98	0.152	9.34	4		86411

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	FOURIER SYNTHESIS	THROUGHOUT	4RSC	2.1	47.85	82511	4455	98.07	0.17719	0.17555	0.20722	RANDOM	40.86

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]
0.43	0.21		0.43		-1.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.347
r_dihedral_angle_4_deg	13.908
r_dihedral_angle_3_deg	13.261
r_sphericity_bonded	9.058
r_dihedral_angle_1_deg	7.093
r_long_range_B_refined	6.882
r_long_range_B_other	6.882
r_scangle_other	5.203
r_mcangle_it	3.954
r_mcangle_other	3.954

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.347
r_dihedral_angle_4_deg	13.908
r_dihedral_angle_3_deg	13.261
r_sphericity_bonded	9.058
r_dihedral_angle_1_deg	7.093
r_long_range_B_refined	6.882
r_long_range_B_other	6.882
r_scangle_other	5.203
r_mcangle_it	3.954
r_mcangle_other	3.954
r_scbond_it	3.358
r_scbond_other	3.358
r_mcbond_it	2.667
r_mcbond_other	2.666
r_angle_refined_deg	1.541
r_angle_other_deg	0.948
r_chiral_restr	0.092
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