8X68

Complex structure of AtHPPD with YH21002

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	2022-06-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	77.421, 84.119, 62.930
Unit cell angles	90.00, 100.94, 90.00

Refinement procedure

Resolution	35.520 - 1.895
R-factor	0.2038
Rwork	0.203
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.916
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]	35.520	2.010
High resolution limit [Å]	1.895	1.900
Number of reflections	31078	9617
<I/σ(I)>	10.25
Completeness [%]	97.3
Redundancy	3.36
CC(1/2)	0.997	0.952

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