8I0Y

Crystal structure of AtHPPD-Y191713 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	2020-09-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	76.982, 84.044, 62.278
Unit cell angles	90.00, 100.44, 90.00

Refinement procedure

Resolution	44.522 - 1.792
R-factor	0.1844
Rwork	0.183
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.827
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	1.840
High resolution limit [Å]	1.790	1.790
Rmerge	0.071
Number of reflections	36495	2580
<I/σ(I)>	13.17
Completeness [%]	99.3
Redundancy	3.4
CC(1/2)	0.998	0.882

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