4TTV

Crystal structure of human ThrRS complexing with a bioengineered macrolide BC194

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	92.020, 134.610, 128.670
Unit cell angles	90.00, 90.10, 90.00

Refinement procedure

Resolution	46.506 - 2.800
R-factor	0.2565
Rwork	0.255
R-free	0.28820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p3n
RMSD bond length	0.007
RMSD bond angle	1.218
Data scaling software	SCALA
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	128.670	49.130	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge		0.043	0.889
Rmeas	0.177
Rpim	0.097	0.033	0.581
Total number of observations	248742	7943	36319
Number of reflections	77181
<I/σ(I)>	5.2	12.1	1.3
Completeness [%]	100.0	99.2	100
Redundancy	3.2	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	Tris, PEG8000