6LGT

Complex structure of HPPD with an inhibitor Y16542

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	C 1 2 1
Unit cell lengths	76.971, 84.062, 62.220
Unit cell angles	90.00, 100.55, 90.00

Refinement procedure

Resolution	28.120 - 1.794
R-factor	0.1826
Rwork	0.181
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ywh
RMSD bond length	0.007
RMSD bond angle	0.853
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]	30.000	1.830
High resolution limit [Å]	1.794	1.800
Rmerge	0.087	0.415
Number of reflections	35392	1765
<I/σ(I)>	14.11	3.17
Completeness [%]	97.3
Redundancy	4	4.1
CC(1/2)	0.985	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M NaAc pH4.5, 33% PEG 400, 0.1M NaCl