4NIV

Crystal structure of trypsiligase (K60E/N143H/Y151H/D189K trypsin) trigonal form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	54.510, 54.510, 107.082
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.688 - 1.000
R-factor	0.1513
Rwork	0.150
R-free	0.17290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.153
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.688	20.000	1.100
High resolution limit [Å]	1.000	10.000	1.000
Rmerge	0.051	0.058	0.420
Number of reflections	88765	112	13721
<I/σ(I)>	21.08	48.19	2.7
Completeness [%]	88.6	98.2	55.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	0.1 M HEPES/NaOH, 20% (w/v) polyethyleneglycol 4000, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K