8EK7

Crystal structure of Hepes and Mg bound 2,3-diketo-5-methylthiopentyl-1-phosphate enolase-phosphatase from Klebsiella aerogenes

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	2022-08-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	83.517, 70.141, 115.985
Unit cell angles	90.00, 93.34, 90.00

Refinement procedure

Resolution	41.690 - 1.650
R-factor	0.1858
Rwork	0.183
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8dop
RMSD bond length	0.009
RMSD bond angle	0.999
Data reduction software	XDS
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.410	49.410	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.048	0.021	0.562
Total number of observations	581276	3536	27887
Number of reflections	160347	1022	7904
<I/σ(I)>	11.5	27.5	2.1
Completeness [%]	99.7	97.8	99.6
Redundancy	3.6	3.5	3.5
CC(1/2)	0.999	0.999	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Morpheus A8: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM HEPES/MOPS, pH 7.5, 30 mM MgCl2 and 30 mM CaCl2, KlaeA.01229.a.B1.PW39096 at 15 mg/mL. plate 12527, well A8 drop 3, Puck: PSL0308, Cryo: Direct