3ITI

Structure of bovine trypsin with the MAD triangle B3C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-23
Detector	BRUKER SMART 6000
Spacegroup name	P 21 21 21
Unit cell lengths	53.658, 56.883, 66.808
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.840 - 1.550
R-factor	0.168
R-free	0.21300
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	0.024
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	SHELXD
Refinement software	SHELX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.840	1.650
High resolution limit [Å]	1.550	1.550
Rmerge	0.066	0.288
Number of reflections	30398
<I/σ(I)>	18.9	3.87
Completeness [%]	99.9	99.7
Redundancy	7.69	3.61

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		9.5	293	precipitant: 30% PEG 3000, 0.1 M CHES, protein 60 mg/ml, drop size 100 nL protein solution plus 100 nl precipitant, pH 9.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K