5N4B

Prolyl oligopeptidase B from Galerina marginata bound to 25mer macrocyclization substrate - S577A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-18
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.961
Spacegroup name	P 21 21 21
Unit cell lengths	99.084, 114.716, 141.265
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.561 - 1.440
R-factor	0.1566
Rwork	0.155
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h2z
RMSD bond length	0.013
RMSD bond angle	1.216
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11rc2_2522: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	100.000
High resolution limit [Å]	1.440
Rmerge	0.114
Number of reflections	288485
<I/σ(I)>	9.26
Completeness [%]	99.7
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293.15	28% PEG6000, 100 mM Bicine pH 9.0, 60 mM Magnesium formate, and 2.42% DMSO, 12.5mM Hexammine cobalt chloride, cryoprotected with 12% glycerol