8CTR

Crystal Structure of dTDP-4-dehydrorhamnose reductase from Klebsiella pneumoniae with bound NADP

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	2022-03-31
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	71.550, 71.690, 81.230
Unit cell angles	89.96, 66.58, 83.08

Refinement procedure

Resolution	45.350 - 1.650
R-factor	0.1619
Rwork	0.162
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n2s
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.350	45.350	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.054	0.027	0.661
Rmeas	0.065	0.033	0.803
Total number of observations	499357
Number of reflections	170335	1922	12484
<I/σ(I)>	12.87	30.09	2.03
Completeness [%]	96.2	96.3	94.8
Redundancy	2.932	2.748	2.991
CC(1/2)	0.998	0.998	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Protein at 22.33 mg/mL was combined with 5 mM NADP and mixed 1:1 (0.2 uL protein and 0.2 uL precipitant) with 0.16M calcium acetate, 0.08M socium cacodylate pH 6.5, 14.4% w/v PEG8000, 20% v/v glycerol (JCSG E11). Cryo: Direct. Puck: ede6-7.