7VC8

Complex structure of AtHPPD with inhibitor PYQ3

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	2020-05-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9890
Spacegroup name	C 1 2 1
Unit cell lengths	76.803, 83.565, 62.117
Unit cell angles	90.00, 101.33, 90.00

Refinement procedure

Resolution	44.569 - 1.606
R-factor	0.1763
Rwork	0.175
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m6d
RMSD bond length	0.006
RMSD bond angle	0.909
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.061
Number of reflections	50079	2598
<I/σ(I)>	11.58
Completeness [%]	99.6
Redundancy	3.4
CC(1/2)	0.996	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	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