4AN1

PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-4

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	70.500, 99.000, 109.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.330 - 1.900
R-factor	0.1697
Rwork	0.168
R-free	0.21452
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qfs
RMSD bond length	0.016
RMSD bond angle	1.474
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	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.090	0.560
Number of reflections	56822
<I/σ(I)>	13.1	2
Completeness [%]	93.5	95.7
Redundancy	3.5	3.6

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