8KE5

PylRS C-terminus domain mutant bound with D-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	104.685, 104.685, 71.338
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.266 - 1.900
R-factor	0.184390416467
Rwork	0.184
R-free	0.18587
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zce
RMSD bond length	0.010
RMSD bond angle	1.300
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]	43.270	34.270	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmeas	0.071	0.036
Rpim	0.022	0.011	0.272
Number of reflections	41612	4264	4161
<I/σ(I)>	34.1
Completeness [%]	99.9
Redundancy	9.8
CC(1/2)		0.999	0.813

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