5XWL

Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, TRE, 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 21 21 21
Unit cell lengths	61.105, 100.210, 116.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.191 - 2.100
R-factor	0.1683
Rwork	0.167
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4doq
RMSD bond length	0.007
RMSD bond angle	0.848
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]	47.620	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.114	0.722
Number of reflections	42534	4201
<I/σ(I)>	11.3	2.3
Completeness [%]	99.9	100
Redundancy	4.9	4.9

Crystallization Conditions

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