8X42

Complex structure of AtHPPD with YH20195

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	2022-05-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	77.546, 84.208, 63.531
Unit cell angles	90.00, 100.51, 90.00

Refinement procedure

Resolution	31.233 - 2.097
R-factor	0.1892
Rwork	0.187
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.906
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]	31.233	2.220
High resolution limit [Å]	2.097	2.100
Number of reflections	23550	7323
<I/σ(I)>	5.45
Completeness [%]	99.8
Redundancy	3.2
CC(1/2)	0.968	0.945

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