7X5W

Crystal structure of AtHPPD-Y18022 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	2021-07-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9885
Spacegroup name	C 1 2 1
Unit cell lengths	76.966, 83.784, 62.205
Unit cell angles	90.00, 100.29, 90.00

Refinement procedure

Resolution	29.899 - 1.598
R-factor	0.1756
Rwork	0.174
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cqr
RMSD bond length	0.006
RMSD bond angle	0.838
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	1.630
High resolution limit [Å]	1.598	1.600
Rmerge	0.048	0.238
Number of reflections	51094	2551
<I/σ(I)>	23.5
Completeness [%]	99.8
Redundancy	3.3
CC(1/2)	0.994	0.941

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