3K11

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	277	5.0000% PEG-6000, 0.1M MES pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.81	67.72

Symmetry
Space Group	P 63 2 2

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	2009-05-15	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.91162,0.97936,0.97919	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	1.8	29.988	100	0.101	0.101	14.3	7.3		73725			22.138

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	1.8	1.85	100		0.764	0.764	1	7.3	5333

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	1.8	29.988	73676	3714	99.96	0.151	0.15	0.171	RANDOM	29.571

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]
1.61	0.81		1.61		-2.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.443
r_dihedral_angle_4_deg	22.615
r_dihedral_angle_3_deg	12.368
r_scangle_it	6.089
r_dihedral_angle_1_deg	5.038
r_scbond_it	4.819
r_mcangle_it	2.535
r_mcbond_it	1.988
r_angle_refined_deg	1.544
r_angle_other_deg	1.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.443
r_dihedral_angle_4_deg	22.615
r_dihedral_angle_3_deg	12.368
r_scangle_it	6.089
r_dihedral_angle_1_deg	5.038
r_scbond_it	4.819
r_mcangle_it	2.535
r_mcbond_it	1.988
r_angle_refined_deg	1.544
r_angle_other_deg	1.08
r_mcbond_other	0.549
r_symmetry_vdw_refined	0.241
r_symmetry_vdw_other	0.239
r_nbd_refined	0.225
r_symmetry_hbond_refined	0.193
r_nbtor_refined	0.191
r_nbd_other	0.185
r_xyhbond_nbd_refined	0.178
r_chiral_restr	0.101
r_nbtor_other	0.089
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
r_bond_other_d	0.003
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3489
Nucleic Acid Atoms
Solvent Atoms	468
Heterogen Atoms	88