2EPH

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1A5C	PDB entry 1A5C

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	298	2.5 mM TRAP-tail, 0.5% n-dodecyl-beta-D-maltoside, 50 mM cacodylic acid pH 6.0, 20% PEG 2000, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.89

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 QUANTUM 210		2005-12-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.97960	ALS	8.2.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.68	19.97	98.1	0.07	12.4	3.3	40459	40459			65.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.68	2.822	90.49		0.55	2.8	2.3

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1A5C	2.7	19.97	39693	39693	2117	98	0.19445	0.19154	0.2504	RANDOM	59.195

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]
8.36			-2.21		-6.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.771
r_dihedral_angle_3_deg	16.503
r_dihedral_angle_4_deg	14.075
r_dihedral_angle_1_deg	5.375
r_scangle_it	3.33
r_scbond_it	2.205
r_mcangle_it	1.654
r_mcbond_it	1.219
r_angle_refined_deg	1.048
r_angle_other_deg	0.877

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.771
r_dihedral_angle_3_deg	16.503
r_dihedral_angle_4_deg	14.075
r_dihedral_angle_1_deg	5.375
r_scangle_it	3.33
r_scbond_it	2.205
r_mcangle_it	1.654
r_mcbond_it	1.219
r_angle_refined_deg	1.048
r_angle_other_deg	0.877
r_symmetry_vdw_other	0.196
r_nbd_refined	0.195
r_nbd_other	0.175
r_nbtor_refined	0.172
r_mcbond_other	0.169
r_symmetry_vdw_refined	0.164
r_xyhbond_nbd_refined	0.157
r_symmetry_hbond_refined	0.135
r_xyhbond_nbd_other	0.098
r_nbtor_other	0.083
r_chiral_restr	0.075
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded