7X69

Crystal structure of AtHPPD-Y191053 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	2020-09-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9875
Spacegroup name	C 1 2 1
Unit cell lengths	76.546, 83.658, 61.535
Unit cell angles	90.00, 99.98, 90.00

Refinement procedure

Resolution	38.719 - 1.797
R-factor	0.1751
Rwork	0.174
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cqs
RMSD bond length	0.007
RMSD bond angle	0.839
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	1.830
High resolution limit [Å]	1.797	1.800
Rmerge	0.056	0.417
Number of reflections	34754	1645
<I/σ(I)>	20.1
Completeness [%]	97.8
Redundancy	4.4
CC(1/2)	0.997	0.909

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