7X64

Crystal structure of AtHPPD-Y18027 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	2020-09-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.988
Spacegroup name	C 1 2 1
Unit cell lengths	77.498, 83.939, 65.666
Unit cell angles	90.00, 100.81, 90.00

Refinement procedure

Resolution	45.717 - 2.288
R-factor	0.2024
Rwork	0.199
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cqs
RMSD bond length	0.008
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]	50.000	2.340
High resolution limit [Å]	2.288	2.300
Rmerge	0.071	0.194
Number of reflections	18053	764
<I/σ(I)>	24.6
Completeness [%]	96.9
Redundancy	6.5
CC(1/2)	0.987	0.987

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