6M6D

Structure of HPPD complexed with a synthesized inhibitor

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)	1
Spacegroup name	C 1 2 1
Unit cell lengths	76.568, 83.736, 61.960
Unit cell angles	90.00, 100.47, 90.00

Refinement procedure

Resolution	38.702 - 1.842
R-factor	0.1847
Rwork	0.183
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ywk
RMSD bond length	0.007
RMSD bond angle	0.903
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.880
High resolution limit [Å]	1.842	1.842
Rmerge	0.128	0.488
Number of reflections	32007	1606
<I/σ(I)>	8.62	2.73
Completeness [%]	97.0
Redundancy	3.3
CC(1/2)	0.989	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	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