8V9I

1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Deinococcus radiodurans with D-phenylalanine-derived triazole acetylphosphonate (D-PheTrAP) bound

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97910
Spacegroup name	P 21 21 21
Unit cell lengths	78.616, 125.321, 152.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.597 - 1.981
R-factor	0.1611
Rwork	0.160
R-free	0.18120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.618
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.597	2.050
High resolution limit [Å]	1.981	1.981
Number of reflections	103920	9553
<I/σ(I)>	19.4
Completeness [%]	99.1
Redundancy	6.3
CC(1/2)		0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		300	0.056 M BES (Acros), 0.044 M triethanolamine, pH 7.5, 15% (w/v) PEG 3000 (Rigaku), 20% (v/v) 1,2,4-butanetriol (Alfa Aesar), 1% (w/v) nondetergent sulfobetaines (NDSB)-256 (Hampton), 25 mM L-arginine, 25 mM L-threonine, 25 mM L-histidine, and 25 mM trans-4-hydroxy-L-proline.