3PM3

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	54.502, 54.502, 111.708
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.530
R-factor	0.15354
Rwork	0.154
R-free	0.18126
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.011
RMSD bond angle	1.532
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.570
High resolution limit [Å]	1.520	3.270	1.520
Rmerge	0.172	0.125	0.547
Number of reflections	29835
<I/σ(I)>	5.6	5.9	1.3
Completeness [%]	93.9	95	61
Redundancy	4.5	4.2	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	30% PEG 8000, 0.1M IMIDAZOLE, 0.2M AMMONIUM SULPHATE, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K