8HX4

Crystal structure of AtHPPD-Y18549 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	2021-08-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.06
Spacegroup name	C 1 2 1
Unit cell lengths	76.645, 83.528, 62.002
Unit cell angles	90.00, 100.32, 90.00

Refinement procedure

Resolution	28.416 - 1.896
R-factor	0.1755
Rwork	0.174
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.911
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]	50.000	1.950
High resolution limit [Å]	1.896	1.920
Rmerge	0.113
Number of reflections	28847	1441
<I/σ(I)>	14.3
Completeness [%]	96.2
Redundancy	6.6
CC(1/2)	0.994	0.800

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