7EZQ

Complex structure of AtHPPD with inhibitor Y15832

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	2020-05-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	76.567, 83.747, 61.636
Unit cell angles	90.00, 100.25, 90.00

Refinement procedure

Resolution	41.873 - 1.886
R-factor	0.1862
Rwork	0.185
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m6d
RMSD bond length	0.008
RMSD bond angle	0.980
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	1.930
High resolution limit [Å]	1.886	1.900
Rmerge	0.068
Number of reflections	28620	1404
<I/σ(I)>	14.91
Completeness [%]	94.5	94.7
Redundancy	3.4
CC(1/2)	0.984	0.722

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