4RE6

Acylaminoacyl peptidase complexed with a chloromethylketone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-22
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9334
Spacegroup name	P 1
Unit cell lengths	71.580, 97.300, 99.160
Unit cell angles	105.15, 103.96, 100.26

Refinement procedure

Resolution	19.850 - 2.550
R-factor	0.21398
Rwork	0.212
R-free	0.25963
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3o4h
RMSD bond length	0.011
RMSD bond angle	1.470
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.071	0.022	0.505
Number of reflections	68281
<I/σ(I)>	13.38	39.03	2.16
Completeness [%]	86.4	79.2	51.1
Redundancy	2.18

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	78 mM sodium acetate buffer, 2.2% w/v PEG Mw4000, 5.2 mM dithiothreitol, 0.34 mM EDTA. Protein crystals were soaked in the inhibitor solution., pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K