3PMJ

Bovine trypsin variant X(tripleIle227) 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 31 2 1
Unit cell lengths	54.665, 54.665, 111.969
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.800 - 1.450
R-factor	0.17686
Rwork	0.176
R-free	0.23034
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.014
RMSD bond angle	1.446
Data reduction software	d*TREK
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	25.000
High resolution limit [Å]	1.450
Rmerge	0.068
Number of reflections	32308
<I/σ(I)>	12.9
Completeness [%]	91.0
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	30% PEG 8000, 0.1M IMIDAZOLE, 0.3M AMMONIUM SULFATE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K