4BCC

PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND P2- substituted N-acyl-prolylpyrrolidine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-09
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	70.490, 99.140, 110.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.880 - 1.650
R-factor	0.15746
Rwork	0.156
R-free	0.18954
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qfs
RMSD bond length	0.015
RMSD bond angle	1.508
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	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.090	0.390
Number of reflections	375210
<I/σ(I)>	14.5	2.3
Completeness [%]	90.4	94.3
Redundancy	4.4	4.4

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