3DE9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	100 mM Tris, 23% PEG 4000, 4.16 mM NiSO4, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.61	52.83

Symmetry
Space Group	H 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	Bruker Apex II		2008-03-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	SIEMENS	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.04	50	99.8	0.065		4.6		7513	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.04	2.14	99.7		0.492		3.1	970

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	2.04	25.52	7499	6918	519	99.11	0.22172	0.21735	0.27806	RANDOM	28.472

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]
0.09	0.05		0.09		-0.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.565
r_dihedral_angle_3_deg	18.885
r_dihedral_angle_4_deg	12.339
r_dihedral_angle_1_deg	5.848
r_scangle_it	3.898
r_scbond_it	2.829
r_angle_refined_deg	1.918
r_mcangle_it	1.547
r_mcbond_it	1.311
r_angle_other_deg	1.002

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.565
r_dihedral_angle_3_deg	18.885
r_dihedral_angle_4_deg	12.339
r_dihedral_angle_1_deg	5.848
r_scangle_it	3.898
r_scbond_it	2.829
r_angle_refined_deg	1.918
r_mcangle_it	1.547
r_mcbond_it	1.311
r_angle_other_deg	1.002
r_symmetry_vdw_other	0.312
r_mcbond_other	0.265
r_nbd_refined	0.239
r_symmetry_hbond_refined	0.224
r_symmetry_vdw_refined	0.214
r_xyhbond_nbd_refined	0.193
r_nbd_other	0.176
r_nbtor_refined	0.171
r_chiral_restr	0.118
r_nbtor_other	0.096
r_bond_refined_d	0.022
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001