6Y4I

Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin

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	PIXEL
Collection date	2019-06-01
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 61 2 2
Unit cell lengths	92.612, 92.612, 129.969
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.310 - 1.160
R-factor	0.127
Rwork	0.126
R-free	0.13960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lvd
RMSD bond length	0.006
RMSD bond angle	0.932
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.310	1.230
High resolution limit [Å]	1.160	1.160
Rmeas	0.099	0.525
Number of reflections	113185	17875
<I/σ(I)>	10.36	2.5
Completeness [%]	99.7	98.9
Redundancy	6.42	6.3
CC(1/2)	0.996	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	2.0 M CsCl, 50 mM Tris(hydroxymethyl)aminomethan, 50% DMSO