7CMS

Crystal structure of Tryptophanyl-tRNA synthetase from Bacillus stearothermophilus in complex with chuangxinmycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-01-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97854
Spacegroup name	P 32 2 1
Unit cell lengths	91.675, 91.675, 152.370
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.894 - 2.200
R-factor	0.1712
Rwork	0.169
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i6m
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.100
High resolution limit [Å]	2.060	5.590	2.060
Rmerge	0.181	0.074	2.417
Rmeas	0.186	0.076	2.505
Rpim	0.043	0.018	0.655
Total number of observations	871458
Number of reflections	37392	2560	2350
<I/σ(I)>	5.5
Completeness [%]	100.0	99.9	100
Redundancy	18.6	18.1	14.2
CC(1/2)		0.997	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	310	1.8M K2HPO4