8I0G

Crystal structure of AtHPPD-Y19543 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	2019-07-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	77.098, 84.038, 62.779
Unit cell angles	90.00, 100.57, 90.00

Refinement procedure

Resolution	28.759 - 1.992
R-factor	0.1685
Rwork	0.167
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.868
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.030
High resolution limit [Å]	1.992	2.000
Rmerge	0.046
Number of reflections	26883	1364
<I/σ(I)>	34.8
Completeness [%]	100.0
Redundancy	6.8
CC(1/2)	0.996	0.990

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