8X5C

Complex structure of AtHPPD with YH20540

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	2022-11-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	77.395, 84.185, 63.193
Unit cell angles	90.00, 100.89, 90.00

Refinement procedure

Resolution	45.001 - 1.788
R-factor	0.2124
Rwork	0.211
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.848
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]	45.001	1.900
High resolution limit [Å]	1.788	1.790
Number of reflections	37216	11393
<I/σ(I)>	10.59
Completeness [%]	98.6
Redundancy	3.43
CC(1/2)	0.998	0.909

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