6X1M

Lon protease proteolytic domain complexed with covalent boronic acid inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	H 3 2
Unit cell lengths	185.769, 185.769, 159.773
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.390 - 3.510
R-factor	0.2158
Rwork	0.211
R-free	0.30770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 6WYS
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.310
High resolution limit [Å]	3.250	8.810	3.250
Rmerge	0.492	0.067	2.536
Rmeas	0.535	0.072	2.892
Rpim	0.207	0.027	1.330
Total number of observations	104716
Number of reflections	16306	892	606
<I/σ(I)>	1.9
Completeness [%]	97.5	100	72.7
Redundancy	6.4	7.1	3.2
CC(1/2)		0.998	0.147

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	2% PEG 400; 2.0M (NH4)2SO4 0.1M HEPES pH 7.5