3LJY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	22.0000% polyethylene glycol 6000, 1.0000M lithium chloride, 0.1M TRIS pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.72	54.76

Symmetry
Space Group	P 1 2 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 mirror (vertical focusing)	2009-07-07	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.91837,0.97925,0.97876	SSRL	BL11-1

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	2.41	29.761	98.1	0.07	0.07	10.8	2.9		32190			53.817

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	2.41	2.47	83.6		0.598	0.598	1.6	2.2	1995

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	2.41	29.761	32190	1628	97.55	0.191	0.189	0.225	RANDOM	49.559

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]
-1.71		-0.25	1.33		0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	44.018
r_dihedral_angle_4_deg	18.239
r_dihedral_angle_3_deg	15.598
r_dihedral_angle_1_deg	7.233
r_scangle_it	4.028
r_scbond_it	2.961
r_mcangle_it	2.181
r_angle_refined_deg	1.513
r_mcbond_it	1.411
r_angle_other_deg	0.903

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	44.018
r_dihedral_angle_4_deg	18.239
r_dihedral_angle_3_deg	15.598
r_dihedral_angle_1_deg	7.233
r_scangle_it	4.028
r_scbond_it	2.961
r_mcangle_it	2.181
r_angle_refined_deg	1.513
r_mcbond_it	1.411
r_angle_other_deg	0.903
r_mcbond_other	0.305
r_symmetry_vdw_other	0.264
r_symmetry_vdw_refined	0.236
r_symmetry_hbond_refined	0.209
r_nbd_other	0.204
r_nbd_refined	0.201
r_nbtor_refined	0.167
r_xyhbond_nbd_refined	0.137
r_chiral_restr	0.087
r_nbtor_other	0.085
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5303
Nucleic Acid Atoms
Solvent Atoms	139
Heterogen Atoms	39