3T2H

Tetragonal thermolysin in the presence of TMAO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OTHER
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-09
Detector	OXFORD ONYX CCD
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	96.892, 96.892, 105.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.170 - 1.950
R-factor	0.15551
Rwork	0.154
R-free	0.18272
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l3f
RMSD bond length	0.017
RMSD bond angle	1.408
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]	20.174	20.174	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.042	0.217
Number of reflections	37207
<I/σ(I)>	21	11.6	3.3
Completeness [%]	99.8	96.8	99.3
Redundancy	6.9	8.3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	100 mg/mL protein in 45% DMSO, Mixing solution 45% DMSO, 1 M NaCl, 1 M ZnCl2, 0.1 M MES pH 6.0, Well 30% saturated AmSO4, Soak done in 3 M TMAO, VAPOR DIFFUSION, HANGING DROP, temperature 298K