2F91

1.2A resolution structure of a crayfish trypsin complexed with a peptide inhibitor, SGTI

Replaces:  1YR4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 21 21 21
Unit cell lengths	41.283, 59.673, 97.302
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.100 - 1.200
R-free	0.18200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1H4W TRUNCATED TO POLYALANINE
RMSD bond length	0.012
RMSD bond angle	0.029
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.100	1.230
High resolution limit [Å]	1.200	1.200
Rmerge	0.060	0.200
Number of reflections	69145
<I/σ(I)>	7.1	3.3
Completeness [%]	91.1	51.8
Redundancy	3.4	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	30% PEG 400, 0.1 M CD CHLORIDE, 0.1 M NA ACETATE, pH 4.60, VAPOR DIFFUSION, HANGING DROP, temperature 293K