9JPI

The complex structure of DHAD with aspterric acid (AA).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-16
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.97852
Spacegroup name	P 42 21 2
Unit cell lengths	135.890, 135.890, 66.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.580 - 2.000
R-factor	0.1833
Rwork	0.182
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ze4
RMSD bond length	0.008
RMSD bond angle	0.948
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.580	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.145	1.007
Number of reflections	42678	3089
<I/σ(I)>	8.6
Completeness [%]	100.0
Redundancy	7.2
CC(1/2)	0.995	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	289	0.1 M sodium acetate pH 5.0, 1.5 M ammonium sulfate