8WL0

Crystal structure of AtHPPD+Y19542 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	2022-10-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	77.058, 84.027, 62.468
Unit cell angles	90.00, 100.62, 90.00

Refinement procedure

Resolution	44.634 - 1.789
R-factor	0.18
Rwork	0.179
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.880
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]	44.634	1.900
High resolution limit [Å]	1.789	1.790
Number of reflections	36745	23810
<I/σ(I)>	12.39
Completeness [%]	99.5
Redundancy	2.13
CC(1/2)	0.998	0.950

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