8H6A

Crystal structure of AtHPPD complexed with YH21477

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	2022-09-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	76.808, 83.678, 61.872
Unit cell angles	90.00, 101.75, 90.00

Refinement procedure

Resolution	34.426 - 1.601
R-factor	0.1727
Rwork	0.172
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8gwd
RMSD bond length	0.006
RMSD bond angle	0.810
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]	50.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge		0.071
Number of reflections	50076	7754
<I/σ(I)>	12.3
Completeness [%]	98.9
Redundancy	3.4
CC(1/2)	0.998	0.802

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