3PWC

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 31 2 1
Unit cell lengths	54.435, 54.435, 109.132
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.800 - 1.600
R-factor	0.1467
Rwork	0.145
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.008
RMSD bond angle	1.185
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]	30.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.058	0.246
Number of reflections	24403
<I/σ(I)>	16.3	6
Completeness [%]	95.9	98.2
Redundancy	5.4	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	20% PEG8000, 0.2M AMMONIUM SULPHATE, 0.1M IMIDAZOLE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K