3T29

TMAO-grown trigonal trypsin (bovine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION NOVA
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-05
Detector	OXFORD ONYX CCD
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	54.370, 54.370, 105.355
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.560 - 1.750
R-factor	0.14791
Rwork	0.146
R-free	0.19002
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c1n
RMSD bond length	0.014
RMSD bond angle	1.456
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]	47.100	19.555	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.064	0.245
Number of reflections	18745
<I/σ(I)>	8.9	10.2	3.1
Completeness [%]	99.5	97.9	97.8
Redundancy	3.7	6.9	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10	298	40 mg/mL protein in 50 mM benzamidine, 3 M TMAO, 0.2 M LiNO3, 0.1 M boric acid, pH 10.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K