5K1X

Catalytic domain of polyspecific pyrrolysyl-tRNA synthetase mutant Y306A/N346A/C348A/Y384F 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	2013-05-03
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	102.017, 44.140, 64.309
Unit cell angles	90.00, 100.01, 90.00

Refinement procedure

Resolution	43.180 - 1.950
R-factor	0.1986
Rwork	0.197
R-free	0.22690
RMSD bond length	0.005
RMSD bond angle	0.765
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX ((dev_2341: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.180	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.110	0.903
Number of reflections	19540
<I/σ(I)>	7.45	0.67
Completeness [%]	94.0	63
Redundancy	3	1.5
CC(1/2)	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1M TrisHCl, 0.2M MgCl2, 18% (w/v) PEG4000