3ELE

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	277	1.0000M LiCl, 20.0000% PEG-6000, 0.1M HEPES pH 7.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.11

Symmetry
Space Group	P 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	MARMOSAIC 325 mm CCD	Flat collimating mirror, toroid focusing mirror	2008-08-10	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.91837,0.97936,0.97917	SSRL	BL9-2

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	2.1	29.881	97.6	0.069	0.069	9.121	2		92103			25.239

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)
1	2.1	2.15	96.7		0.35	0.35	2.1	2	6769

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	MAD	THROUGHOUT	2.1	29.881	92101	4610	97.57	0.175	0.173	0.222	RANDOM	36.74

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]
-1.47	0.48	0.22	-1.69	-1.15	3.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.234
r_dihedral_angle_4_deg	13.839
r_dihedral_angle_3_deg	11.051
r_scangle_it	3.922
r_dihedral_angle_1_deg	3.871
r_scbond_it	3.038
r_angle_refined_deg	1.618
r_mcangle_it	1.602
r_angle_other_deg	1.312
r_mcbond_it	0.982

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.234
r_dihedral_angle_4_deg	13.839
r_dihedral_angle_3_deg	11.051
r_scangle_it	3.922
r_dihedral_angle_1_deg	3.871
r_scbond_it	3.038
r_angle_refined_deg	1.618
r_mcangle_it	1.602
r_angle_other_deg	1.312
r_mcbond_it	0.982
r_nbd_refined	0.167
r_mcbond_other	0.163
r_symmetry_hbond_refined	0.161
r_nbtor_refined	0.156
r_symmetry_vdw_other	0.146
r_nbd_other	0.137
r_symmetry_vdw_refined	0.112
r_xyhbond_nbd_refined	0.104
r_chiral_restr	0.095
r_nbtor_other	0.072
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d	0.003
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	12432
Nucleic Acid Atoms
Solvent Atoms	772
Heterogen Atoms	114