7X8I

Crystal structure of AtHPPD-Shikonin 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	2020-11-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.06
Spacegroup name	C 1 2 1
Unit cell lengths	76.434, 84.197, 60.524
Unit cell angles	90.00, 99.35, 90.00

Refinement procedure

Resolution	29.860 - 2.096
R-factor	0.2009
Rwork	0.199
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cqs
RMSD bond length	0.007
RMSD bond angle	0.816
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	2.140
High resolution limit [Å]	2.096	2.100
Rmerge	0.082
Number of reflections	21709	995
<I/σ(I)>	18.2
Completeness [%]	97.9
Redundancy	4.7
CC(1/2)	0.987	0.884

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