3TP9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.1 M Tris/HCl, 0.7 M sodium citrate tribasic, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.69	54.28

Symmetry
Space Group	P 43 21 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	ADSC QUANTUM 315r	mirrors	2011-02-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9793	APS	19-ID

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	2.7	50	97.6	0.109	17.1	5.5	31713	30955		-3	60.7

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	2.7	2.75	96.9		0.74	2.5	5.5	1507

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.7	37.86	30812	30812	1238	96.91	0.20475	0.20475	0.20272	0.25403	RANDOM	44.982

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]
-3.7			-3.7		7.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.762
r_dihedral_angle_4_deg	18.431
r_dihedral_angle_3_deg	16.071
r_dihedral_angle_1_deg	5.776
r_scangle_it	2.045
r_scbond_it	1.499
r_angle_refined_deg	1.208
r_angle_other_deg	0.842
r_mcangle_it	0.706
r_mcbond_it	0.358

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.762
r_dihedral_angle_4_deg	18.431
r_dihedral_angle_3_deg	16.071
r_dihedral_angle_1_deg	5.776
r_scangle_it	2.045
r_scbond_it	1.499
r_angle_refined_deg	1.208
r_angle_other_deg	0.842
r_mcangle_it	0.706
r_mcbond_it	0.358
r_chiral_restr	0.065
r_mcbond_other	0.062
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7244
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	2