6LLN

citronellol catabolism dehydrogenase (AtuB) [Pseudomonas aeruginosa PAO1]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97930
Spacegroup name	F 2 2 2
Unit cell lengths	72.838, 98.152, 142.907
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.080 - 1.800
Rwork	0.196
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yxm
RMSD bond length	0.006
RMSD bond angle	0.783
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX (v.1.17.1)
Refinement software	PHENIX (v.1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.072	0.221
Rpim	0.021	0.066
Number of reflections	23804	1155
<I/σ(I)>	31.58
Completeness [%]	99.8	98
Redundancy	12.9	11.4
CC(1/2)	0.990	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.05 M calcium chloride dihydrate, 0.1 M MES monohydrate pH 6.0, 45% PEG200