8KE3

PylRS C-terminus domain mutant bound with D-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	104.670, 104.670, 71.813
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.261 - 1.900
R-factor	0.185072516224
Rwork	0.184
R-free	0.20729
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zce
RMSD bond length	0.008
RMSD bond angle	1.028
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]	35.000	35.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmeas	0.092	0.038	0.970
Rpim	0.034	0.014	0.371
Number of reflections	34993	3518	3481
<I/σ(I)>	21.4
Completeness [%]	98.9
Redundancy	6.9
CC(1/2)		0.998	0.745

Crystallization Conditions

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