6YMR

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-F
Wavelength(s)	0.9184
Spacegroup name	P 61 2 2
Unit cell lengths	92.768, 92.768, 129.602
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.670 - 1.600
R-factor	0.1373
Rwork	0.135
R-free	0.17810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lvd
RMSD bond length	0.007
RMSD bond angle	0.917
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]	43.670	1.700
High resolution limit [Å]	1.600	1.600
Rmeas	0.114	0.546
Number of reflections	43405	6830
<I/σ(I)>	10.63	2.67
Completeness [%]	98.5
Redundancy	6.6	6.83
CC(1/2)		0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	2.0 M CsCl, 50 mM 3-Morpholinopropane-1-sulfonic acid, 50% DMSO