8I2S

Crystal structure of AtHPPD-Y18979 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	2019-05-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	77.052, 83.951, 62.118
Unit cell angles	90.00, 100.66, 90.00

Refinement procedure

Resolution	44.518 - 1.592
R-factor	0.1896
Rwork	0.189
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.836
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	1.620
High resolution limit [Å]	1.590	1.590
Number of reflections	50656	2471
<I/σ(I)>	15.87
Completeness [%]	95.0
Redundancy	2.2
CC(1/2)	0.998	0.958

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