8XLY

Crystal structure of AtHPPD-Phe complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-12-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 1
Unit cell lengths	57.089, 57.131, 62.971
Unit cell angles	97.25, 97.24, 94.80

Refinement procedure

Resolution	44.878 - 2.106
R-factor	0.2074
Rwork	0.205
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.828
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.878	2.230
High resolution limit [Å]	2.106	2.110
Number of reflections	43732	13352
<I/σ(I)>	6.16
Completeness [%]	97.0
Redundancy	1.77
CC(1/2)	0.986	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	0.1M Tris/Bicine pH 8.5, 15% (v/v) MPD, 15% (w/v) PEG 1000, 15% (w/v) PEG 3350, 0.03M NaBr, 0.03M NaF, 0.03M NaI