3EIX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	295	0.1 Hepes pH 7.0, Jeffamine ED-2001, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.82

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 QUANTUM 315	Vertical focusing mirror; single crystal (Si111) bent monochromator (horizontal focusing)	2008-02-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL7-1	0.97607	SSRL	BL7-1

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	1.35	50	97.9	0.05	37.924	3.4		62441

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	1.35	1.4	87.3		0.166		2.5

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	1.35	50	59259	3156	97.75	0.13122	0.1294	0.16579	RANDOM	9.468

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]
0.18		0.38	0.07		-0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.077
r_dihedral_angle_4_deg	15.464
r_dihedral_angle_3_deg	11.176
r_sphericity_free	7.005
r_dihedral_angle_1_deg	5.576
r_scangle_it	4.248
r_sphericity_bonded	3.77
r_scbond_it	3.24
r_mcangle_it	1.959
r_rigid_bond_restr	1.883

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.077
r_dihedral_angle_4_deg	15.464
r_dihedral_angle_3_deg	11.176
r_sphericity_free	7.005
r_dihedral_angle_1_deg	5.576
r_scangle_it	4.248
r_sphericity_bonded	3.77
r_scbond_it	3.24
r_mcangle_it	1.959
r_rigid_bond_restr	1.883
r_mcbond_it	1.649
r_angle_refined_deg	1.402
r_angle_other_deg	0.935
r_mcbond_other	0.616
r_symmetry_vdw_other	0.265
r_nbd_refined	0.232
r_symmetry_hbond_refined	0.206
r_nbd_other	0.186
r_nbtor_refined	0.17
r_symmetry_vdw_refined	0.163
r_xyhbond_nbd_refined	0.159
r_chiral_restr	0.088
r_nbtor_other	0.083
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
r_gen_planes_other	0.002
r_bond_other_d	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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2298
Nucleic Acid Atoms
Solvent Atoms	494
Heterogen Atoms	1