Experiment: 3EEB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	30% PEG3350, 15% MPD, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.15

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	140	CCD	MARMOSAIC 325 mm CCD		2008-01-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	1.000	SSRL	BL11-1

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	2.1	30	96.3	0.117		6.3		23713			25.7

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)
	2.1	2.18	97.4		0.53	3.2	5.5	2347

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	2.1	30	22101	1178	96.31	0.2015	0.19932	0.24279	RANDOM	28.879

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]
1			-2.72		1.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.113
r_dihedral_angle_4_deg	14.975
r_dihedral_angle_3_deg	13.257
r_dihedral_angle_1_deg	5.757
r_scangle_it	2.78
r_scbond_it	1.756
r_angle_refined_deg	1.333
r_mcangle_it	1.266
r_mcbond_it	0.676
r_symmetry_hbond_refined	0.341

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.113
r_dihedral_angle_4_deg	14.975
r_dihedral_angle_3_deg	13.257
r_dihedral_angle_1_deg	5.757
r_scangle_it	2.78
r_scbond_it	1.756
r_angle_refined_deg	1.333
r_mcangle_it	1.266
r_mcbond_it	0.676
r_symmetry_hbond_refined	0.341
r_nbtor_refined	0.297
r_metal_ion_refined	0.277
r_symmetry_vdw_refined	0.235
r_nbd_refined	0.198
r_xyhbond_nbd_refined	0.153
r_chiral_restr	0.076
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded