4NIY

Crystal structure of trypsiligase (K60E/N143H/Y151H/D189K trypsin) complexed to YRH-ecotin (M84Y/M85R/A86H ecotin)

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 1 21 1
Unit cell lengths	94.241, 78.615, 98.084
Unit cell angles	90.00, 96.62, 90.00

Refinement procedure

Resolution	49.596 - 2.840
R-factor	0.1948
Rwork	0.192
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.230
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]	49.596		3.020
High resolution limit [Å]	2.840	8.420	2.840
Rmerge	0.113	0.037	0.692
Number of reflections	33639	1339	5346
<I/σ(I)>	10.73	29.25	1.96
Completeness [%]	99.6	98.1	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.3 M sodium acetate, 0.1 M Tris/HCl, 10 mM CaCl2, 20% (w/v) polyethyleneglycol 4000, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K