8IM3

Crystal structure of human HPPD complexed with compound a10

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	2019-10-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9875
Spacegroup name	P 1
Unit cell lengths	81.030, 88.895, 94.279
Unit cell angles	97.27, 110.71, 110.29

Refinement procedure

Resolution	48.190 - 2.780
R-factor	0.2182
Rwork	0.217
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.578
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.830
High resolution limit [Å]	2.780	2.780
Rmerge	0.095	0.259
Number of reflections	53437	2140
<I/σ(I)>	5.3	1.9
Completeness [%]	88.6
Redundancy	1.4
CC(1/2)	0.980	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.03M CaCl2, 0.03M MgCl2, 0.05M Tris, 0.05M Bicine, pH8.5, 25% MPD, 25% PEG 1000, 25% PEG 3350