2J9N

Robotically harvested Trypsin complexed with Benzamidine containing polypeptide mediated crystal contacts

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	125
Detector technology	CCD
Collection date	2006-08-03
Detector	Bruker Platinum 135
Spacegroup name	P 21 21 21
Unit cell lengths	53.924, 56.695, 66.054
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.090 - 1.500
R-factor	0.155
Rwork	0.154
R-free	0.17600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y5b
RMSD bond length	0.010
RMSD bond angle	1.324
Data reduction software	BRUKER
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.090	1.570
High resolution limit [Å]	1.500	1.500
Rmerge	0.050	0.310
Number of reflections	31641
<I/σ(I)>	24.37	3.84
Completeness [%]	99.3	95.9
Redundancy	7.46	3.32

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	STOCK: 60 MG BOVINE TRYPSIN (SIGMA) PLUS 5 MG BENZAMIDINE (SIGMA) IN 1 ML OF HEPES BUFFER 0.1M PH 7.0 AND 3 MM CACL2. COCKTAIL: 15% PEG 3350 IN 0.1 M HEPES PH 7.0 ALSO CONTAINING 10 MG/ML SALMON SPERM PROTAMINE (SIGMA) DROP: 2 UL STOCK PLUS 2 UL COCKTAIL IN CRYSCHEM PLATES AT 22 DEG C.