5XW9

Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, PRY, at pH 7

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	82.665, 82.665, 134.674
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.214 - 2.000
R-factor	0.166
Rwork	0.165
R-free	0.19380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4doq
RMSD bond length	0.007
RMSD bond angle	0.795
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]	71.500	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.103	0.738
Number of reflections	19062	1872
<I/σ(I)>	18.2	3.1
Completeness [%]	100.0	100
Redundancy	16.4	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	300	0.1M HEPES pH 7.5, 70% MPD