8DOQ

Crystal structure of 2,3-diketo-5-methylthiopentyl-1-phosphate enolase-phosphatase from Klebsiella aerogenes (P21 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 21 1
Unit cell lengths	49.350, 70.500, 66.840
Unit cell angles	90.00, 90.91, 90.00

Refinement procedure

Resolution	39.400 - 1.650
R-factor	0.1807
Rwork	0.179
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8dop
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.500	70.500	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.094	0.071	0.355
Rmeas	0.111	0.084	0.418
Rpim	0.058	0.044	0.218
Total number of observations	194613	2297	14531
Number of reflections	55090	644	4027
<I/σ(I)>	6.4	12.8	2.2
Completeness [%]	99.9	98.3	99.6
Redundancy	3.5	3.6	3.6
CC(1/2)	0.992	0.986	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus A4: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Imidazole/MES, 30 mM MgCl2 and 30 mM CaCl2, KlaeA.01229.a.B1 at 15 mg/mL, Tray: plate 12527 well A4 drop 1, Puck: PSL0809, Cryo: DIRECT; Electron density consistent with a benzoic acid molecule was observed and modeled. The source of this is unknown and it may have been acquired from the expression host