8I15

Crystal structure of AtHPPD-YH20335 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	2019-10-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	77.581, 84.170, 63.835
Unit cell angles	90.00, 100.69, 90.00

Refinement procedure

Resolution	45.186 - 2.190
R-factor	0.2059
Rwork	0.204
R-free	0.24490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.909
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.190	2.200
Rmerge	0.118
Number of reflections	20716	2768
<I/σ(I)>	7.77
Completeness [%]	99.3
Redundancy	3.4
CC(1/2)	0.987	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	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