8HZ9

Crystal structure of AtHPPD-Y181136 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	2020-10-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	76.805, 83.826, 61.850
Unit cell angles	90.00, 100.66, 90.00

Refinement procedure

Resolution	30.000 - 2.011
R-factor	0.1749
Rwork	0.173
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.855
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	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.139
Number of reflections	25620	2698
<I/σ(I)>	4.3
Completeness [%]	98.0
Redundancy	2.2
CC(1/2)	0.955	0.849

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