3V13

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.542
Spacegroup name	P 65
Unit cell lengths	81.813, 81.813, 63.865
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.890 - 1.630
R-factor	0.14784
Rwork	0.146
R-free	0.17539
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.016
RMSD bond angle	1.489
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	70.890
High resolution limit [Å]	1.630
Rmerge	0.118
Number of reflections	30439
<I/σ(I)>	10.6
Completeness [%]	100.0
Redundancy	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	20% PEG8000, 0.2M AMMONIUM SULPHATE, 0.1M IMIDAZOLE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K