8XR0

Crystal structure of AtHPPD-YH21618 complex

This is a non-PDB format compatible entry.

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	2023-11-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	77.354, 83.620, 66.821
Unit cell angles	90.00, 100.68, 90.00

Refinement procedure

Resolution	45.943 - 2.002
R-factor	0.1809
Rwork	0.179
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.895
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]	45.943	2.120
High resolution limit [Å]	2.002	2.002
Number of reflections	28059	8891
<I/σ(I)>	18.69
Completeness [%]	99.4
Redundancy	4.21
CC(1/2)	0.999	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	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