4AMY

PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-23
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	71.000, 99.500, 110.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.330 - 2.000
R-factor	0.20612
Rwork	0.204
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qfs
RMSD bond length	0.015
RMSD bond angle	1.433
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.130	0.360
Number of reflections	43125
<I/σ(I)>	8.1	2.6
Completeness [%]	80.5	92.3
Redundancy	2.9	2.9

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