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X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HTO	PDB ENTRY 1HTO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	294	EQUAL VOLUMES OF MOTHER LIQUOR (0.1 M SODIUM ACETATE, PH 5, 0.75 M 1,6-HEXANEDIOL) AND PROTEIN SOLUTION (10 G/L IN 0.020 M TRIS-HCL. PH 7.5, 0.15 M SODIUM CHLORIDE, 0.005 M MAGNESIUM CHLORIDE, 2%(V/V) DMSO, 0.0002 M INHIBITOR), VAPOR DIFFUSION, HANGING-DROP, TEMPERATURE 294K.

Crystal Properties
Matthews coefficient	Solvent content
2.43	49

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	100	CCD	ADSC CCD		2007-05-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	2.55	29.9	97.6	0.09	12.3	4.2		200628			45

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	2.55	2.65	95.6		0.45	3.8	4.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1HTO	2.55	29.95	194667	10318	99.76	0.23098	0.2302	0.23	0.24586	0.24	RANDOM	41.987

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]
-0.6			1.62		-1.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.479
r_dihedral_angle_3_deg	15.359
r_dihedral_angle_4_deg	11.838
r_dihedral_angle_1_deg	5.628
r_scangle_it	2.054
r_mcangle_it	1.229
r_scbond_it	1.223
r_angle_refined_deg	1.22
r_mcbond_it	0.684
r_symmetry_hbond_refined	0.515

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.479
r_dihedral_angle_3_deg	15.359
r_dihedral_angle_4_deg	11.838
r_dihedral_angle_1_deg	5.628
r_scangle_it	2.054
r_mcangle_it	1.229
r_scbond_it	1.223
r_angle_refined_deg	1.22
r_mcbond_it	0.684
r_symmetry_hbond_refined	0.515
r_symmetry_vdw_refined	0.319
r_nbtor_refined	0.31
r_nbd_refined	0.205
r_xyhbond_nbd_refined	0.123
r_chiral_restr	0.085
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	43920
Nucleic Acid Atoms
Solvent Atoms	1536
Heterogen Atoms	348

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