4ZIB

Crystal Structure of the C-terminal domain of PylRS mutant bound with 3-benzothienyl-l-alanine and ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9789
Spacegroup name	P 64
Unit cell lengths	105.140, 105.140, 70.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.233 - 2.054
R-factor	0.1732
Rwork	0.170
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zim
RMSD bond length	0.003
RMSD bond angle	0.772
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.230	2.180
High resolution limit [Å]	2.050	2.050
Rmerge	0.062	0.634
Number of reflections	27798
<I/σ(I)>	31.2	4.75
Completeness [%]	99.4	99.2
Redundancy	19.71	20.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Hepes, MgCl2, PEG3350