8KE1

PylRS C-terminus domain mutant bound with L-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	104.959, 104.959, 71.114
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.005 - 2.501
R-factor	0.171149091037
Rwork	0.167
R-free	0.20709
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zce
RMSD bond length	0.009
RMSD bond angle	1.143
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]	28.005	28.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmeas	0.078	0.037	0.318
Rpim	0.028	0.014	0.115
Number of reflections	15531	1605	1527
<I/σ(I)>	39.68
Completeness [%]	100.0
Redundancy	7.6
CC(1/2)		0.999	0.960

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