8J3C

Crystal structure of AtHPPD-Y19623 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	77.107, 83.988, 62.283
Unit cell angles	90.00, 100.51, 90.00

Refinement procedure

Resolution	34.633 - 1.703
R-factor	0.1841
Rwork	0.183
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
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]	35.000	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.052	0.396
Number of reflections	42603	2618
<I/σ(I)>	13.11	2.64
Completeness [%]	99.3
Redundancy	3.4
CC(1/2)	0.998	0.913

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