3UNS

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 21 21 21
Unit cell lengths	54.274, 57.183, 66.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.480 - 1.800
R-factor	0.17935
Rwork	0.175
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.013
RMSD bond angle	1.463
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]	43.480	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.083	0.414
Number of reflections	19879
<I/σ(I)>	10.2	3.4
Completeness [%]	99.9	100
Redundancy	5.7	5.5

Crystallization Conditions

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