7T35

Crystal Structure of 3-deoxy-D-manno-octulosonate 8-phosphate phosphatase KdsC from Klebsiella pneumoniae subsp. pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-11-18
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	I 4 2 2
Unit cell lengths	92.420, 92.420, 87.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.680 - 2.650
R-factor	0.2249
Rwork	0.220
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r8eA as per Morda
RMSD bond length	0.005
RMSD bond angle	0.692
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.047	0.027	0.568
Rmeas	0.049	0.029	0.589
Number of reflections	5801	85	431
<I/σ(I)>	34.65	62.68	5.01
Completeness [%]	99.9	96.6	100
Redundancy	14.07	8.776	14.694
CC(1/2)	1.000	0.999	0.957

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	287	RigakuReagents JCSG+ screen, condition a1: 50% (v/v) PEG 400 100 mM Sodium acetate/ Acetic acid pH 4.5 200 mM Lithium sulfate: KlpnC.017337.a.B1.PW39027 at 23mg/ml: tray 322405a1: cryo: direct: puck kzu0-2.