8WI6

Crystal structure of AtHPPD-ZSM824 complex

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	2023-03-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	76.927, 83.833, 61.922
Unit cell angles	90.00, 100.52, 90.00

Refinement procedure

Resolution	38.744 - 1.916
R-factor	0.1783
Rwork	0.177
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.838
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]	50.000	1.985
High resolution limit [Å]	1.916	1.916
Rmerge	0.052
Number of reflections	29297	2606
<I/σ(I)>	14.64	3.85
Completeness [%]	97.9
Redundancy	3.5
CC(1/2)	0.998	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	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