6PEU

Structure of YcaO enzyme from Methanocaldococcus jannaschii in complex with peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-10-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	59.324, 149.755, 105.671
Unit cell angles	90.00, 103.57, 90.00

Refinement procedure

Resolution	25.000 - 1.950
R-factor	0.19702
Rwork	0.195
R-free	0.23736
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.381
Data reduction software	HKL-2000
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.700	1.980
High resolution limit [Å]	1.950	1.950
Number of reflections	125182	9108
<I/σ(I)>	17.1
Completeness [%]	95.9
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		282	0.02 M 1,6-hexanediol, 0.02 M 1-butanol, 0.02 M 1,2-propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, 0.02 M 1,3-propanediol, 0.05 M imidazole and 2-(N-morpholino)ethanesulfonic acid (MES) pH 6.5, 20% (v/v) ethylene glycol, 10% (w/v) polyethylene glycol 8000, 0.02 M ethylenediaminetetraacetic acid disodium salt