4AFA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		EPA1A WILD TYPE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		pH 6

Crystal Properties
Matthews coefficient	Solvent content
2.28	46.16

Symmetry
Space Group	C 2 2 21

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	MARRESEARCH	OSMIC MIRRORS	2009-12-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR591

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	19.81	97.7	0.12	7.4	3.1		55079		-3

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	2.11	99.7		0.52	3	3

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	EPA1A WILD TYPE	2.05	19.6	16152	571	97.19	0.20441	0.20314	0.23896	RANDOM	17.25

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]
-0.93			0.33		0.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.939
r_dihedral_angle_4_deg	14.277
r_dihedral_angle_3_deg	12.661
r_dihedral_angle_1_deg	6.345
r_scangle_it	2.138
r_mcangle_it	1.899
r_scbond_it	1.338
r_angle_refined_deg	1.296
r_mcbond_it	1.24
r_angle_other_deg	1.036

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.939
r_dihedral_angle_4_deg	14.277
r_dihedral_angle_3_deg	12.661
r_dihedral_angle_1_deg	6.345
r_scangle_it	2.138
r_mcangle_it	1.899
r_scbond_it	1.338
r_angle_refined_deg	1.296
r_mcbond_it	1.24
r_angle_other_deg	1.036
r_mcbond_other	0.34
r_chiral_restr	0.144
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_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