3Q00

Bovine trypsin variant X(tripleGlu217Ile227) 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 32 2 1
Unit cell lengths	54.040, 54.040, 137.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.600 - 1.700
R-factor	0.17449
Rwork	0.174
R-free	0.20845
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.014
RMSD bond angle	1.431
Data reduction software	d*TREK
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	16.000
High resolution limit [Å]	1.700
Rmerge	0.050
Number of reflections	25487
<I/σ(I)>	16.7
Completeness [%]	100.0
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	30% PEG8000, 0.2M AMMONIUM SULPHATE, 0.1M IMIDAZOLE, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K