8WHQ

Crystal structure of AtHPPD-YH21398 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	2023-06-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	77.047, 84.184, 62.923
Unit cell angles	90.00, 99.91, 90.00

Refinement procedure

Resolution	28.754 - 1.695
R-factor	0.1969
Rwork	0.196
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.929
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]	50.000	1.730
High resolution limit [Å]	1.690	1.690
Rmerge	0.073	0.455
Number of reflections	43041	2568
<I/σ(I)>	7.6	2.2
Completeness [%]	95.8
Redundancy	2.2
CC(1/2)	0.993	0.842

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