3UQV

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)	1.5418
Spacegroup name	P 65
Unit cell lengths	84.502, 84.502, 51.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.810 - 2.400
R-factor	0.16867
Rwork	0.166
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.015
RMSD bond angle	1.672
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]	30.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.167	0.388
Number of reflections	8312
<I/σ(I)>	8.7	4.5
Completeness [%]	100.0	100
Redundancy	7.6	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	30% PEG8000, 0.2M AMMONIUM SULPHATE, 0.1M IMIDAZOLE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K