8KE4

PylRS C-terminus domain mutant bound with D-3-bromophenylalanine 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	105.198, 105.198, 71.694
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.170 - 1.751
R-factor	0.172967683239
Rwork	0.172
R-free	0.18432
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zce
RMSD bond length	0.008
RMSD bond angle	1.119
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]	28.200	28.200	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmeas	0.056	0.039	0.445
Rpim	0.017	0.012	0.132
Number of reflections	45530	4641	4530
<I/σ(I)>	55.5
Completeness [%]	100.0
Redundancy	11.4
CC(1/2)		0.999	0.962

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