8KE6

PylRS C-terminus domain mutant bound with L-3-chlorophenylalanine and AMPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	110
Detector technology	CCD
Collection date	2017-03-27
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	P 64
Unit cell lengths	105.162, 105.162, 72.446
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.291 - 1.896
R-factor	0.173773303111
Rwork	0.173
R-free	0.18803
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zce
RMSD bond length	0.008
RMSD bond angle	0.962
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.11.1_2575)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.300	26.290	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmeas	0.077	0.035	0.862
Rpim	0.028	0.013	0.306
Number of reflections	36134	3664	3621
<I/σ(I)>	42.8
Completeness [%]	99.7
Redundancy	7.3
CC(1/2)		0.999	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100 mM HEPES buffer pH 7.5, 10% PEG 8000, 10% Ethylene Glycerol