1JET

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		CO-CRYSTALLIZED WITH URANIUM ACETATE, PH 5.5

Crystal Properties
Matthews coefficient	Solvent content
2.46	45

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	IMAGE PLATE	MARRESEARCH			M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

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	1.2	10	89.4	0.035	9.5	3.2		182213			10.6

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		PDB ENTRY 1OLB	1.2	10	162952	8181	89.4	0.229	0.255	16

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	29
p_staggered_tor	15.9
p_scangle_it	5.238
p_scbond_it	3.582
p_planar_tor	2.29
p_mcangle_it	1.795
p_mcbond_it	1.159
p_multtor_nbd	0.233
p_singtor_nbd	0.173
p_xyhbond_nbd	0.16

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	29
p_staggered_tor	15.9
p_scangle_it	5.238
p_scbond_it	3.582
p_planar_tor	2.29
p_mcangle_it	1.795
p_mcbond_it	1.159
p_multtor_nbd	0.233
p_singtor_nbd	0.173
p_xyhbond_nbd	0.16
p_chiral_restr	0.088
p_planar_d	0.021
p_angle_d	0.019
p_bond_d	0.009
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor