5N4D

Prolyl oligopeptidase B from Galerina marginata bound to 25mer macrocyclization substrate - D661A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	99.040, 114.880, 141.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.875 - 1.620
R-factor	0.2
Rwork	0.198
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.400
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11rc3_2553: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	49.520
High resolution limit [Å]	1.620
Number of reflections	204059
<I/σ(I)>	6.93
Completeness [%]	100.0
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293.15	28% PEG6000, 100 mM Tris pH 8.3, 90 mM sodium/potassium phosphate, 12.5mM Hexammine cobalt chloride. Crystals were cryoprotected with 12% glycerol