7BZJ

The Discovery of Benzhydrol-Oxaborole Hybrid Derivatives as Leucyl-tRNA Synthetase Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-18
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9785
Spacegroup name	P 61 2 2
Unit cell lengths	87.373, 87.373, 135.528
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.400 - 2.000
R-factor	0.1893
Rwork	0.188
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k48
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (V1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.196	0.059	1.462
Rmeas	0.199	0.060	1.497
Rpim	0.033	0.010	0.317
Total number of observations	728749
Number of reflections	21319	1224	1041
<I/σ(I)>	4.3
Completeness [%]	100.0	99.9	99.9
Redundancy	34.2	33.8	21.8
CC(1/2)		0.999	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1M Bis-Tris (pH5.5), 2.1M ammonium sulfate