3V12

Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 32 2 1
Unit cell lengths	54.288, 54.288, 136.906
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.750 - 1.800
R-factor	0.19054
Rwork	0.185
R-free	0.23563
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.013
RMSD bond angle	1.400
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	35.000
High resolution limit [Å]	1.800
Rmerge	0.095
Number of reflections	22445
<I/σ(I)>	11.4
Completeness [%]	100.0
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	30% PEG8000, 0.2M AMMONIUM SULPHATE, 0.1M IMIDAZOLE, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K