7X5R

Crystal structure of AtHPPD-Lancotrione 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	2020-05-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	76.555, 83.558, 61.658
Unit cell angles	90.00, 100.89, 90.00

Refinement procedure

Resolution	21.663 - 1.644
R-factor	0.1759
Rwork	0.174
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cqs
RMSD bond length	0.006
RMSD bond angle	1.073
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	1.680
High resolution limit [Å]	1.644	1.650
Rmerge	0.068	0.441
Number of reflections	46072	2346
<I/σ(I)>	17.9
Completeness [%]	99.7
Redundancy	3.9
CC(1/2)	0.993	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	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