3DTD

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	294	200mM Trimethylamine N-oxide, 100MM TRIS-HCL, PH 8, 20% PEG MME 2000, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K, pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
2.66	53.75

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	77	CCD	MAR CCD 165 mm		2008-06-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID		APS	31-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	2.35	50	99.7	0.12	4	6.4		100682		-0.5	52.606

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	2.35	2.43	98.7		0.92	0.5	5

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	2.35	20	96697	3000	99.27	0.23591	0.23501	0.26524	RANDOM	51.596

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]
0.44			-0.22		-0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.9
r_dihedral_angle_4_deg	20.964
r_dihedral_angle_3_deg	17.548
r_scangle_it	7.713
r_dihedral_angle_1_deg	5.148
r_scbond_it	4.879
r_mcangle_it	4.345
r_mcbond_it	2.662
r_angle_refined_deg	1.249
r_nbtor_refined	0.295

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.9
r_dihedral_angle_4_deg	20.964
r_dihedral_angle_3_deg	17.548
r_scangle_it	7.713
r_dihedral_angle_1_deg	5.148
r_scbond_it	4.879
r_mcangle_it	4.345
r_mcbond_it	2.662
r_angle_refined_deg	1.249
r_nbtor_refined	0.295
r_symmetry_vdw_refined	0.161
r_xyhbond_nbd_refined	0.148
r_nbd_refined	0.131
r_symmetry_hbond_refined	0.108
r_chiral_restr	0.076
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13106
Nucleic Acid Atoms
Solvent Atoms	416
Heterogen Atoms	108