8I2P

Crystal structure of AtHPPD-Y19060 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	2019-04-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	77.392, 84.374, 63.608
Unit cell angles	90.00, 100.77, 90.00

Refinement procedure

Resolution	39.277 - 1.797
R-factor	0.2063
Rwork	0.205
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.930
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	1.840
High resolution limit [Å]	1.797	1.800
Rmerge	0.057
Number of reflections	37239	2718
<I/σ(I)>	10.33
Completeness [%]	98.1
Redundancy	3.4
CC(1/2)	0.997	0.948

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