Experiment: 3ELQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.8M LITHIUM SULFATE, 0.1M SODIUM CACODYLATE, pH 6.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.75	67.18

Symmetry
Space Group	P 32 1 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2006-08-29	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2006-10-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2	60	99	0.085	0.085	20.3	12.1		124546		2.994	29.9

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2	2.06	94.9		0.44	0.4	3.5	6	7897

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	SAD	THROUGHOUT	2	33.9	2	180194	122878	2013	100	0.208	0.207	0.248	RANDOM	33.7

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]
-3.94	-1.97		-3.94		5.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.31
r_dihedral_angle_4_deg	13.148
r_dihedral_angle_3_deg	12.366
r_dihedral_angle_1_deg	6.739
r_scangle_it	1.991
r_scbond_it	1.453
r_angle_refined_deg	1.188
r_mcangle_it	0.967
r_mcbond_other	0.942
r_angle_other_deg	0.941

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.31
r_dihedral_angle_4_deg	13.148
r_dihedral_angle_3_deg	12.366
r_dihedral_angle_1_deg	6.739
r_scangle_it	1.991
r_scbond_it	1.453
r_angle_refined_deg	1.188
r_mcangle_it	0.967
r_mcbond_other	0.942
r_angle_other_deg	0.941
r_mcbond_it	0.797
r_nbd_other	0.195
r_symmetry_vdw_other	0.194
r_nbd_refined	0.189
r_nbtor_refined	0.173
r_symmetry_hbond_refined	0.144
r_xyhbond_nbd_refined	0.143
r_symmetry_vdw_refined	0.12
r_nbtor_other	0.082
r_chiral_restr	0.074
r_bond_other_d	0.015
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_gen_planes_other	0.001
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