8DOP

Crystal structure of 2,3-diketo-5-methylthiopentyl-1-phosphate enolase-phosphatase from Klebsiella aerogenes (P1 Form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-08
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97949
Spacegroup name	P 1
Unit cell lengths	69.021, 71.159, 93.183
Unit cell angles	108.39, 102.23, 89.99

Refinement procedure

Resolution	49.410 - 2.000
R-factor	0.1903
Rwork	0.188
R-free	0.24580
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	Aimless (0.7.8)
Phasing software	CRANK2
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.410	49.410	2.030
High resolution limit [Å]	2.000	10.950	2.000
Rmerge	0.059	0.028	0.607
Number of reflections	108150	645	5371
<I/σ(I)>	12.2
Completeness [%]	97.6	96.4	96.9
Redundancy	3.6	3.7	3.7
CC(1/2)	0.998	0.999	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus B4: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Imidazole/MES, 30 mM NaF, 30 mM NaBr and 30 mM NaI, KlaeA.01229.a.B1 at 15 mg/mL with 2.5 GDP added. No electron density for GDP was observed, Tray: plate 12527 well B4 drop 3, Puck: PSL0811, Cryo: DIRECT
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus B4: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Imidazole/MES, 30 mM NaF, 30 mM NaBr and 30 mM NaI, KlaeA.01229.a.B1 at 15 mg/mL with 2.5 GDP added. No electron density for GDP was observed, Tray: plate 12527 well B4 drop 3, Puck: PSL0811, Cryo: DIRECT