4Y0Y

Trypsin in complex with with BPTI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-03
Detector	RAYONIX MX-225
Wavelength(s)	0.9184
Spacegroup name	I 2 2 2
Unit cell lengths	74.800, 81.490, 124.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.912 - 1.250
R-factor	0.1387
Rwork	0.138
R-free	0.15520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ftl
RMSD bond length	0.016
RMSD bond angle	1.723
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.000	1.280
High resolution limit [Å]	1.250	1.250
Rmerge	0.039	0.748
Number of reflections	104119
<I/σ(I)>	18.7	1.7
Completeness [%]	99.4	94.8
Redundancy	4.8	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	1.8 to 2.2 M ammonium sulfate