2WG1

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1EA5	PDB ENTRY 1EA5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.8	277	ACHE WAS CRYSTALLIZED IN 34% PEG200, 150 MM MES, PH 6, 4 DEG. C. THE CRYSTAL WAS SOAKED FOR 2 HOURS IN 1.3 MM SOMAN, AT PH 6, 4 DEG C. THEN FOR 22 HOURS IN 10 MM 2-PAM, AT PH 6, 4 DEG C.. THEN FLASH-COOLED IN LN2.

Crystal Properties
Matthews coefficient	Solvent content
3.8	68

Symmetry
Space Group	P 31 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	ADSC CCD		2007-04-06	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	2.2	45.7	99.5	0.08	16.1	5.5		50657		-3	34.7

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	2.2	2.3	99.4		0.5	3.3	5.6

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 1EA5	2.2	20	48171	2486	99.64	0.168	0.16581	0.2118	RANDOM	31.192

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]
1.98	0.99		1.98		-2.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.753
r_dihedral_angle_4_deg	18.036
r_dihedral_angle_3_deg	15.304
r_dihedral_angle_1_deg	6.201
r_scangle_it	3.106
r_scbond_it	1.987
r_angle_refined_deg	1.39
r_mcangle_it	1.307
r_mcbond_it	0.696
r_chiral_restr	0.093

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.753
r_dihedral_angle_4_deg	18.036
r_dihedral_angle_3_deg	15.304
r_dihedral_angle_1_deg	6.201
r_scangle_it	3.106
r_scbond_it	1.987
r_angle_refined_deg	1.39
r_mcangle_it	1.307
r_mcbond_it	0.696
r_chiral_restr	0.093
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_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