3BHR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	2.5 M ammonium sulfate, 20 mM KH2PO4, 4MM DTT, 4MM 5-NO2dUMP, 4MM MTF, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.82	56.43

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	DIFFRACTOMETER	ENRAF-NONIUS FAST		1996-11-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR571	1.5418

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	1.9	62.02	99	0.66	11.1	4	25412	25412

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	FOURIER SYNTHESIS	THROUGHOUT	1.9	10	23761	1278	89.63	0.1684	0.16663	0.20132	RANDOM	21.933

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]
0.56	0.28		0.56		-0.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.684
r_dihedral_angle_4_deg	23.346
r_dihedral_angle_3_deg	14.555
r_dihedral_angle_1_deg	6.301
r_scangle_it	4.463
r_scbond_it	2.787
r_angle_refined_deg	1.812
r_mcangle_it	1.776
r_angle_other_deg	1.582
r_mcbond_it	0.935

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.684
r_dihedral_angle_4_deg	23.346
r_dihedral_angle_3_deg	14.555
r_dihedral_angle_1_deg	6.301
r_scangle_it	4.463
r_scbond_it	2.787
r_angle_refined_deg	1.812
r_mcangle_it	1.776
r_angle_other_deg	1.582
r_mcbond_it	0.935
r_symmetry_vdw_other	0.294
r_mcbond_other	0.249
r_chiral_restr	0.248
r_symmetry_hbond_refined	0.153
r_xyhbond_nbd_refined	0.144
r_symmetry_vdw_refined	0.141
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded