Experiment: 2JE8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		0.15-0.35 M NABR, 6-12% W/V PEG 3350 AND 0.1 M BIS TRIS PROPANE PH7 OR 0.08-0.2 M KSCN 8-15% W/V PEG 3350 AND 0.1 M BIS TRIS PROPANE, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
2.16	42.52

Symmetry
Space Group	P 1 21 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	ADSC CCD	TOROIDAL MIRRORS	2005-09-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.7	39.56	100	0.06	15.3	4.1		2		1

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	1.7	1.79	100		0.27	5.3	4.1

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	SAD	THROUGHOUT	1.7	39.56	197589	10324	100	0.157	0.155	0.188	RANDOM	17.25

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]
-0.08		-0.12	0.04		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.41
r_dihedral_angle_4_deg	19.426
r_dihedral_angle_3_deg	12.614
r_dihedral_angle_1_deg	6.626
r_scangle_it	4.056
r_scbond_it	2.671
r_angle_refined_deg	1.651
r_mcangle_it	1.564
r_mcbond_it	1.434
r_nbtor_refined	0.311

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.41
r_dihedral_angle_4_deg	19.426
r_dihedral_angle_3_deg	12.614
r_dihedral_angle_1_deg	6.626
r_scangle_it	4.056
r_scbond_it	2.671
r_angle_refined_deg	1.651
r_mcangle_it	1.564
r_mcbond_it	1.434
r_nbtor_refined	0.311
r_symmetry_vdw_refined	0.207
r_nbd_refined	0.204
r_chiral_restr	0.161
r_symmetry_hbond_refined	0.157
r_xyhbond_nbd_refined	0.134
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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