6YI6

Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 61 2 2
Unit cell lengths	92.606, 92.606, 130.637
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.320 - 1.440
R-factor	0.1203
Rwork	0.119
R-free	0.14780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lvd
RMSD bond length	0.006
RMSD bond angle	0.946
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]	46.300	1.530
High resolution limit [Å]	1.440	1.440
Rmeas	0.086	0.527
Number of reflections	60277	9550
<I/σ(I)>	19.32	4.62
Completeness [%]	99.8	99.8
Redundancy	13.04	6.3
CC(1/2)	0.999	0.948

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