7D5C

IleRS in complex with a tRNA site inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	170.649, 64.758, 142.229
Unit cell angles	90.00, 107.78, 90.00

Refinement procedure

Resolution	41.580 - 1.895
R-factor	0.1775
Rwork	0.177
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ile
RMSD bond length	0.005
RMSD bond angle	1.235
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.890	4.090	1.900
Rmerge	0.095	0.044	0.594
Rmeas	0.113	0.052	0.712
Rpim	0.061	0.028	0.387
Number of reflections	117006	11969	11580
<I/σ(I)>	8.9
Completeness [%]	99.9	99.6	99.8
Redundancy	3.3	3.3	3.3
CC(1/2)		0.994	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281	PEG 3350