2AT3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1X8O	PDB entry 1X8O

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.6	300	ammonium phosphate, imidazole, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 300.0K

Crystal Properties
Matthews coefficient	Solvent content
1.53	19.06

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	IMAGE PLATE	MAR scanner 345 mm plate	Flat mirror (vertical focusing)	2002-02-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.751	SSRL	BL9-1

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	19.81	97.4	0.04	0.04	20.8	3.23		81947			10

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	1.04	88	88.1	0.25	0.25	2.6	1.52	7330

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	FOURIER SYNTHESIS	FREE R	PDB entry 1X8O	1	19.81	81937	81937	4145	97.39	0.145	0.145	0.144	0.167	RANDOM	8.376

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]
0.13		-0.16	0.13		-0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.95
r_dihedral_angle_3_deg	13.355
r_dihedral_angle_4_deg	7.792
r_dihedral_angle_1_deg	7.381
r_sphericity_free	7.035
r_sphericity_bonded	3.532
r_scangle_it	3.187
r_scbond_it	2.584
r_mcangle_it	1.896
r_angle_refined_deg	1.658

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.95
r_dihedral_angle_3_deg	13.355
r_dihedral_angle_4_deg	7.792
r_dihedral_angle_1_deg	7.381
r_sphericity_free	7.035
r_sphericity_bonded	3.532
r_scangle_it	3.187
r_scbond_it	2.584
r_mcangle_it	1.896
r_angle_refined_deg	1.658
r_rigid_bond_restr	1.596
r_mcbond_it	1.541
r_mcbond_other	1.031
r_angle_other_deg	0.889
r_nbd_refined	0.489
r_nbd_other	0.235
r_symmetry_vdw_other	0.211
r_nbtor_refined	0.186
r_symmetry_vdw_refined	0.174
r_xyhbond_nbd_refined	0.148
r_symmetry_hbond_refined	0.148
r_chiral_restr	0.095
r_nbtor_other	0.088
r_metal_ion_refined	0.014
r_bond_refined_d	0.013
r_gen_planes_refined	0.01
r_gen_planes_other	0.006
r_bond_other_d	0.002