3PLP

Bovine trypsin variant X(tripleIle227) 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	55.096, 55.096, 108.881
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.890 - 1.630
R-factor	0.17223
Rwork	0.170
R-free	0.21097
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v2k
RMSD bond length	0.011
RMSD bond angle	1.416
Data reduction software	d*TREK
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.690
High resolution limit [Å]	1.630	3.510	1.630
Rmerge	0.069	0.056	0.269
Number of reflections	24576
<I/σ(I)>	20.7	43.9	5.3
Completeness [%]	99.9	99.8	99.9
Redundancy	8.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	20% PEG 8000, 0.1M IMIDAZOLE, 0.2M AMMONIUM SULPHATE, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K