4EGE

Crystal Structure of Dipeptidase PepE from Mycobacterium ulcerans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.973962
Spacegroup name	P 41 21 2
Unit cell lengths	120.420, 120.420, 58.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.1912
Rwork	0.188
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wn1
RMSD bond length	0.011
RMSD bond angle	1.489
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.108	0.043	0.544
Number of reflections	22015	238	1623
<I/σ(I)>	10.84	26.97	3.02
Completeness [%]	98.7	77.5	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.1 M sodium cacodylate pH 6.50, 200 mM zinc acetate, 10% (v/v) isopropanol, 40 mg/ml MyulA.01407.a.A1 PS00805, VAPOR DIFFUSION, SITTING DROP, temperature 289K