8WPD

Complex structure of AtHPPD with YH20009

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	2022-10-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	77.725, 84.462, 64.294
Unit cell angles	90.00, 100.52, 90.00

Refinement procedure

Resolution	35.714 - 1.799
R-factor	0.2053
Rwork	0.204
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.884
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]	35.714	1.910
High resolution limit [Å]	1.799	1.800
Number of reflections	37536	20964
<I/σ(I)>	10.13
Completeness [%]	98.9
Redundancy	2.12
CC(1/2)	0.998	0.939

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