9JS2

Complex structure of AtHPPD with inhibitor YH23570

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	2024-01-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	77.153, 83.737, 65.740
Unit cell angles	90.00, 100.11, 90.00

Refinement procedure

Resolution	64.720 - 1.940
R-factor	0.1932
Rwork	0.192
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.838
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]	64.720	2.040
High resolution limit [Å]	1.940	1.940
Rmerge	0.123
Number of reflections	28952	1015
<I/σ(I)>	6.6
Completeness [%]	94.3
Redundancy	3.9
CC(1/2)	0.975	0.964

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