1OEU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		12-18% PEG4000, 0.1M HEPES PH 7.5, 0.2M MAGNESIUM ACETATE, 10MM DTT

Crystal Properties
Matthews coefficient	Solvent content
3.1	59.8

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	100	CCD	RIGAKU CCD	CONFOCAL MULTILAYER OPTICS		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R

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	2.5	76	95.9	0.172	4.6	1.8		16237

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	2.5	2.59	99.3		0.37	1.9	1.85

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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1C83	2.5	76.7	15415	820	95.9	0.2	0.196	0.27	RANDOM	22.84

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]
0.34	0.17		0.34		-0.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.479
r_scangle_it	5.875
r_mcangle_it	4.666
r_scbond_it	3.917
r_mcbond_it	3.117
r_angle_refined_deg	1.666
r_angle_other_deg	0.857
r_symmetry_hbond_refined	0.285
r_symmetry_vdw_refined	0.256
r_symmetry_vdw_other	0.255

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.479
r_scangle_it	5.875
r_mcangle_it	4.666
r_scbond_it	3.917
r_mcbond_it	3.117
r_angle_refined_deg	1.666
r_angle_other_deg	0.857
r_symmetry_hbond_refined	0.285
r_symmetry_vdw_refined	0.256
r_symmetry_vdw_other	0.255
r_nbd_other	0.246
r_nbd_refined	0.208
r_xyhbond_nbd_refined	0.2
r_nbtor_other	0.093
r_chiral_restr	0.086
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded