3UQO

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	54.692, 54.692, 112.953
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.2017
Rwork	0.200
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.009
RMSD bond angle	1.265
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.800
Rmerge	0.095
Number of reflections	18782
<I/σ(I)>	10.1
Completeness [%]	99.9
Redundancy	5.7

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