8X6C

Complex structure of AtHPPD with YH23024

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	2023-10-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	76.690, 83.760, 61.620
Unit cell angles	90.00, 100.46, 90.00

Refinement procedure

Resolution	34.991 - 1.796
R-factor	0.1863
Rwork	0.185
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.159
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]	34.991	1.900
High resolution limit [Å]	1.796	1.800
Number of reflections	35606	10898
<I/σ(I)>	12.57
Completeness [%]	96.5
Redundancy	1.92
CC(1/2)	0.999	0.841

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