4NIX

Crystal structure of trypsiligase (K60E/N143H/Y151H/D189K trypsin) orthorhombic form, zinc-bound

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	54.404, 58.550, 67.316
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.177 - 1.300
R-factor	0.1313
Rwork	0.130
R-free	0.15690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.146
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]	44.177		1.380
High resolution limit [Å]	1.300	3.880	1.300
Rmerge	0.046	0.031	0.252
Number of reflections	51902	2170	7052
<I/σ(I)>	25.2	53.19	5.55
Completeness [%]	96.6	99.6	82.3

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