6LY3

PylRS C-terminus domain mutant bound with 3-Benzothienyl-L-alanine and AMPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	110
Detector technology	CCD
Collection date	2017-08-18
Detector	RAYONIX MX300-HS
Wavelength(s)	0.99984
Spacegroup name	P 64
Unit cell lengths	105.252, 105.252, 71.701
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.463 - 1.896
R-factor	0.181043746981
Rwork	0.180
R-free	0.20184
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zce
RMSD bond length	0.009
RMSD bond angle	1.042
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	Outer shell
Low resolution limit [Å]	38.463	1.970
High resolution limit [Å]	1.896	1.900
Rmeas	0.068	0.735
Rpim	0.020	0.226
Number of reflections	35849	3499
<I/σ(I)>	36.4	2.5
Completeness [%]	99.8
Redundancy	11.3

Crystallization Conditions

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