7X8H

Crystal structure of AtHPPD-(+)-Usnic acid complex

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	2020-08-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.06
Spacegroup name	C 1 2 1
Unit cell lengths	76.608, 83.973, 61.543
Unit cell angles	90.00, 101.99, 90.00

Refinement procedure

Resolution	29.206 - 1.986
R-factor	0.1694
Rwork	0.168
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cqs
RMSD bond length	0.008
RMSD bond angle	1.125
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]	30.000	2.030
High resolution limit [Å]	1.986	2.000
Rmerge	0.081	0.462
Number of reflections	25936	1268
<I/σ(I)>	21
Completeness [%]	99.1
Redundancy	6.1
CC(1/2)	0.990	0.914

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