3PYH

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 65
Unit cell lengths	81.679, 81.679, 63.521
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.619 - 2.000
R-factor	0.1586
Rwork	0.157
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.009
RMSD bond angle	1.171
Data reduction software	d*TREK
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.168	0.398
Number of reflections	16366
<I/σ(I)>	8.5	4.5
Completeness [%]	99.9	100
Redundancy	9.1	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	30% PEG8000,0.1M AMMONIUM SULPHATE, 0.1M IMIDAZOLE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K