4NIW

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	54.522, 58.607, 66.831
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.064 - 1.310
R-factor	0.1296
Rwork	0.128
R-free	0.15460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.172
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]	44.064		1.390
High resolution limit [Å]	1.310	3.910	1.310
Rmerge	0.060	0.053	0.166
Number of reflections	51246	2115	8042
<I/σ(I)>	23.17	36.91	10.81
Completeness [%]	98.1	99.7	96.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Tris/HCl, 0.2 M Li2SO4, 20% (w/v) polyethyleneglycol 4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K