4AN0

PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM16
Synchrotron site	ESRF
Beamline	BM16
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-24
Detector	MARRESEARCH SX-165
Spacegroup name	P 21 21 21
Unit cell lengths	71.300, 99.900, 111.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.740 - 2.200
R-factor	0.17092
Rwork	0.169
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qfs
RMSD bond length	0.015
RMSD bond angle	1.492
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.180	0.670
Number of reflections	40990
<I/σ(I)>	10	2.4
Completeness [%]	100.0	100
Redundancy	7.1	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		18-20% METHOXY-POLYETHYLENE GLYCOL (MPEG) 5K, 20 MM CA(OAC)2, 0.1 M TRIS PH 8.5, 15% GLYCEROL