3T25

TMAO-grown orthorhombic trypsin (bovine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OTHER
Temperature [K]	298
Detector technology	CCD
Collection date	2011-06-28
Detector	OXFORD ONYX CCD
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	54.934, 58.576, 67.941
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.570 - 1.700
R-factor	0.15837
Rwork	0.157
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tpo
RMSD bond length	0.014
RMSD bond angle	1.449
Data reduction software	CrysalisPro
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.400	20.568	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.031	0.437
Number of reflections	24788
<I/σ(I)>	16.1	21.1	1.5
Completeness [%]	99.9	98.2	100
Redundancy	5.3	7.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	40 mg/mL protein in 50 mM benzamidine, 2 M TMAO, 0.2 M AmSO4, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K