8A4D

1-deoxy-D-xylulose 5-phosphate synthase from Pseudomonas aeruginosa with a thiamine analog inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-27
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	116.618, 137.618, 231.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.540 - 2.200
R-factor	0.179
Rwork	0.176
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ouv
RMSD bond length	0.011
RMSD bond angle	1.121
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.710	2.279
High resolution limit [Å]	2.100	2.200
Rmerge	0.109	0.566
Number of reflections	216634	18546
<I/σ(I)>	6.86
Completeness [%]	99.6
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	100mM HEPES, 12% PEG-8000 and 200mM calcium acetate