1O94

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2TMD	PDB ENTRY 2TMD

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		8% PEG 20000, 8% PEG 750 MME, 0.1-0.3 M SODIUM ACETATE, pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
2.71	54.55

Symmetry
Space Group	C 1 2 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			2002-04-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

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	20	94.8	0.071	11.5	3.2		184949

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	2.05	89.5		0.251	2.9

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2TMD	2	19.88	184949	9811	100	0.174	0.172	0.212	RANDOM	33.33

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]
2.74		-0.65	-1.76		-1.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.399
r_dihedral_angle_4_deg	19.273
r_dihedral_angle_3_deg	15.579
r_dihedral_angle_1_deg	6.988
r_scangle_it	4.844
r_scbond_it	3.153
r_angle_other_deg	1.975
r_mcangle_it	1.749
r_mcbond_it	1.017
r_symmetry_vdw_refined	0.377

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.399
r_dihedral_angle_4_deg	19.273
r_dihedral_angle_3_deg	15.579
r_dihedral_angle_1_deg	6.988
r_scangle_it	4.844
r_scbond_it	3.153
r_angle_other_deg	1.975
r_mcangle_it	1.749
r_mcbond_it	1.017
r_symmetry_vdw_refined	0.377
r_nbd_refined	0.235
r_symmetry_hbond_refined	0.19
r_xyhbond_nbd_refined	0.175
r_chiral_restr	0.144
r_bond_refined_d	0.024
r_gen_planes_refined	0.01
r_bond_other_d
r_angle_refined_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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