3UOP

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	55.089, 55.089, 154.868
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.040 - 1.690
R-factor	0.1856
Rwork	0.180
R-free	0.22001
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.013
RMSD bond angle	1.349
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.040	1.750
High resolution limit [Å]	1.690	1.690
Rmerge	0.086	0.282
Number of reflections	28059
<I/σ(I)>	12.6	2.5
Completeness [%]	88.6	24
Redundancy	5.6	1.5

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