3IFE

1.55 Angstrom Resolution Crystal Structure of Peptidase T (pepT-1) from Bacillus anthracis str. 'Ames Ancestor'.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	89.216, 142.739, 40.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.110 - 1.550
R-factor	0.14954
Rwork	0.148
R-free	0.17173
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fno
RMSD bond length	0.010
RMSD bond angle	1.493
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CRANK
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.068	0.554
Number of reflections	77209
<I/σ(I)>	25.8	3.3
Completeness [%]	99.9	99.3
Redundancy	7.3	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	Protein solution: 7.5mg/mL, 0.25M NaCl, Tris-HCl pH(8.3); Screen solution: JCSG+, E2, 0.2M NaCl, 2M Ammonium sulfate, 0.1M Na-Cacodilate pH(6.5) VAPOR DIFFUSION, SITTING DROP, temperature 295K; Cryo: 25% Sucrose, 1.8M Ammonium sulfate.