8KE2

PylRS C-terminus domain mutant bound with L-3-trifluoromethylphenylalanine 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	105.508, 105.508, 71.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.377 - 2.196
R-factor	0.196865263784
Rwork	0.194
R-free	0.22131
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zce
RMSD bond length	0.009
RMSD bond angle	1.073
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]	26.380	26.380	2.280
High resolution limit [Å]	2.196	4.730	2.200
Rmeas	0.085	0.053	0.711
Rpim	0.033	0.021	0.271
Number of reflections	22987	2319	2273
<I/σ(I)>	19.7
Completeness [%]	90.3
Redundancy	6.8
CC(1/2)		0.977	0.862

Crystallization Conditions

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