4OI5

Glycerol-free structure of thermolysin in complex with ubtln58

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-18
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 61 2 2
Unit cell lengths	92.373, 92.373, 130.270
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.649 - 1.300
R-factor	0.1228
Rwork	0.121
R-free	0.14560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.005
RMSD bond angle	1.088
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.320
High resolution limit [Å]	1.300	1.300
Number of reflections	80778
<I/σ(I)>	22.4	3.72
Completeness [%]	99.9	100
Redundancy	5.8	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	50 mM Tris/HCl, 1.9 M CsCl, 50% DMSO, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K