8EES

Crystal structure of 3-deoxy-manno-octulosonate cytidylyltransferase from Klebsiella pneumoniae

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	35.140, 78.098, 81.991
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	22.390 - 2.500
R-factor	0.2421
Rwork	0.240
R-free	0.27250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vh1
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.990	81.990	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.048	0.034	0.312
Rmeas	0.057	0.040	0.368
Rpim	0.029	0.021	0.194
Total number of observations	56853	611	3830
Number of reflections	15381	184	1109
<I/σ(I)>	14.1	25.9	3.3
Completeness [%]	99.7	98.2	99.9
Redundancy	3.7	3.3	3.5
CC(1/2)	0.998	0.999	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	291	20% PEG 4000, 0.1 M sodium acetate, pH 4.0, KlpnC.01328.a.B1.PW39074 at 14 mg/mL. Tray: plate Liu-Limbro 20220712 D3, well H8 drop 3, Puck: PSL0214, Cryo: 33% PEG 4000, 0.1 M sodium acetate, pH 4.8.