5K1P

Catalytic domain of polyspecific pyrrolysyl-tRNA synthetase mutant N346A/C348A in complex with AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-23
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	102.493, 44.358, 64.314
Unit cell angles	90.00, 99.92, 90.00

Refinement procedure

Resolution	43.281 - 1.499
R-factor	0.1668
Rwork	0.165
R-free	0.19600
Starting model (for MR)	PDB ID 4CS2
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX ((dev_2341: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.281	1.553
High resolution limit [Å]	1.499	1.499
Rmerge	0.050
Number of reflections	44122
<I/σ(I)>	11.64	1.03
Completeness [%]	96.0	97
Redundancy	3.3	3.2
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	291	0.2M MgCl2, 0.1M TrisHCl pH9.5, 20% (w/v) PEG4000