5XWA

Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, PRY, at pH 10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	83.165, 83.165, 135.232
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.582 - 1.900
R-factor	0.1543
Rwork	0.153
R-free	0.18230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4doq
RMSD bond length	0.007
RMSD bond angle	0.811
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.080	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.114	0.524
Number of reflections	22450	2176
<I/σ(I)>	17.3	5.2
Completeness [%]	99.9	100
Redundancy	10.9	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10	300	0.1M CHES pH 10, 70% MPD