8HWR

Crystal structure of AtHPPD-Y191193 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	2022-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	77.337, 84.045, 63.057
Unit cell angles	90.00, 100.54, 90.00

Refinement procedure

Resolution	44.849 - 2.180
R-factor	0.2037
Rwork	0.201
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.896
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.849	2.290
High resolution limit [Å]	2.180	2.180
Number of reflections	20349	2581
<I/σ(I)>	5.58
Completeness [%]	93.4
Redundancy	1.8
CC(1/2)	0.990	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	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