5O8N

Structure of thermolysin at room temperature via a method of acoustically induced rotation.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	293
Detector technology	PIXEL
Collection date	2017-01-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 61 2 2
Unit cell lengths	93.552, 93.552, 129.753
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.004 - 1.900
R-factor	0.2038
Rwork	0.200
R-free	0.25860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uu9
RMSD bond length	0.007
RMSD bond angle	0.867
Data reduction software	DIALS
Data scaling software	cctbx.prime
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.020	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.427	0.959
Number of reflections	26888	1316
<I/σ(I)>	2.19	0.19
Completeness [%]	99.2	99.8
Redundancy	61.2	42.1
CC(1/2)		0.290

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	Well solution: 1.2M Ammonium sulphate. Protein solution: 50mg/ml thermolysin, 50mM MES, 45% DMSO, 0.5M NaCl.