8WK2

Crystal structure of AtHPPD-F419Y+Y13287 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	2022-05-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	76.908, 83.814, 61.997
Unit cell angles	90.00, 100.92, 90.00

Refinement procedure

Resolution	37.758 - 1.806
R-factor	0.1835
Rwork	0.182
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.758	1.920
High resolution limit [Å]	1.800	1.810
Number of reflections	35269	11101
<I/σ(I)>	4.27
Completeness [%]	99.4
Redundancy	3.1
CC(1/2)	0.930	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	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