3LUB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.3	277	0.2000M CaAcetate, 20.0000% PEG-3350, No Buffer pH 7.3, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.28

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	MARMOSAIC 325 mm CCD	Flat collimating mirror, toroid focusing mirror	2009-07-31	M	SINGLE WAVELENGTH

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

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	2.11	43.033	99.8	0.122	8.25	3.8		167009		-3	25.198

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)
	2.11	2.19	99.9		0.597	2.1

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	2.11	43.033	166973	8604	99.83	0.153	0.151	0.193	THIN SHELLS	25.45

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]
1.72		0.31	-0.33		-1.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.198
r_dihedral_angle_3_deg	13.078
r_dihedral_angle_4_deg	11.312
r_dihedral_angle_1_deg	5.912
r_scangle_it	5.691
r_scbond_it	4.25
r_mcangle_it	2.242
r_mcbond_it	1.631
r_angle_refined_deg	1.416
r_angle_other_deg	0.955

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.198
r_dihedral_angle_3_deg	13.078
r_dihedral_angle_4_deg	11.312
r_dihedral_angle_1_deg	5.912
r_scangle_it	5.691
r_scbond_it	4.25
r_mcangle_it	2.242
r_mcbond_it	1.631
r_angle_refined_deg	1.416
r_angle_other_deg	0.955
r_mcbond_other	0.23
r_symmetry_vdw_refined	0.209
r_symmetry_vdw_other	0.202
r_nbd_refined	0.193
r_nbd_other	0.188
r_nbtor_refined	0.175
r_symmetry_hbond_refined	0.165
r_xyhbond_nbd_refined	0.163
r_metal_ion_refined	0.1
r_chiral_restr	0.086
r_nbtor_other	0.085
r_bond_refined_d	0.016
r_gen_planes_refined	0.005
r_xyhbond_nbd_other	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	23844
Nucleic Acid Atoms
Solvent Atoms	2223
Heterogen Atoms	93