8I36

Crystal structure of AtHPPD-Y18980 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	2020-09-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	77.381, 84.004, 62.683
Unit cell angles	90.00, 100.53, 90.00

Refinement procedure

Resolution	39.052 - 1.887
R-factor	0.1899
Rwork	0.188
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.875
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.950
High resolution limit [Å]	1.887	1.890
Rmerge	0.148
Number of reflections	31571	2624
<I/σ(I)>	3.94
Completeness [%]	97.3
Redundancy	2.1
CC(1/2)	0.938	0.881

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