8IM2

Crystal structure of human HPPD complexed with NTBC

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	2018-09-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9875
Spacegroup name	C 1 2 1
Unit cell lengths	121.550, 147.442, 133.930
Unit cell angles	90.00, 97.12, 90.00

Refinement procedure

Resolution	29.670 - 2.810
R-factor	0.2154
Rwork	0.213
R-free	0.25420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.739
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.121	0.544
Number of reflections	55147	2660
<I/σ(I)>	17.6	2.6
Completeness [%]	96.8
Redundancy	5.6
CC(1/2)	0.988	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.03M CaCl2, 0.03M MgCl2, 0.05M Tris, 0.05M Bicine, pH8.5, 25% MPD, 25% PEG 1000, 25% PEG 3350