7VO8

Structure of AtHPPD complexed with LSY-1

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	2021-06-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.01
Spacegroup name	C 1 2 1
Unit cell lengths	76.978, 84.192, 62.216
Unit cell angles	90.00, 99.90, 90.00

Refinement procedure

Resolution	28.173 - 1.750
R-factor	0.1692
Rwork	0.168
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jx9
RMSD bond length	0.006
RMSD bond angle	0.988
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	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.057	0.313
Number of reflections	38475	1983
<I/σ(I)>	21.4
Completeness [%]	97.8	99
Redundancy	4.1
CC(1/2)	0.934	0.962

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