3UPE

Bovine trypsin variant X(triplePhe227) 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 32 2 1
Unit cell lengths	54.644, 54.644, 154.887
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.260 - 1.540
R-factor	0.19064
Rwork	0.190
R-free	0.21883
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.015
RMSD bond angle	1.430
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.590
High resolution limit [Å]	1.540	1.540
Rmerge	0.050	0.195
Number of reflections	32874
<I/σ(I)>	17.7	2.8
Completeness [%]	81.0	22
Redundancy	5.1	1.56

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	20% PEG8000, 0.1M AMMONIUM SULPHATE, 0.1M IMIDAZOLE, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K