3UNQ

Bovine trypsin variant X(triplePhe227) 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
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	57.836, 64.088, 70.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.110 - 1.620
R-factor	0.1753
Rwork	0.173
R-free	0.19620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.011
RMSD bond angle	1.321
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.620
Rmerge	0.067
Number of reflections	34006
<I/σ(I)>	14.7
Completeness [%]	99.0
Redundancy	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	30% PEG8000, 0.2M AMMONIUM SULPHATE, 0.1M IMIDAZOLE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K