9WGC

Complex structure of AtHPPD with inhibitor YH201034

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	CCD
Collection date	2024-09-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	76.832, 84.271, 62.302
Unit cell angles	90.00, 100.28, 90.00

Refinement procedure

Resolution	37.799 - 1.800
R-factor	0.1806
Rwork	0.178
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.422
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.799	1.864
High resolution limit [Å]	1.800	1.800
Number of reflections	36095	3556
<I/σ(I)>	16.17
Completeness [%]	98.6	98.61
Redundancy	5.9
CC(1/2)	0.998	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Tris-HCl pH 8.5, 0.1M Bicine pH 8.5, 0.03 M NaF, 0.03 M NaBr, 0.03 M NaI, 25%(w/v) MPD, 25%(w/v) PEG 1000, 25%(w/v) PEG 3350