8GWD

Crystal structure of AtHPPD-Y18734 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	2021-08-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9878
Spacegroup name	C 1 2 1
Unit cell lengths	76.754, 83.530, 61.542
Unit cell angles	90.00, 100.59, 90.00

Refinement procedure

Resolution	30.246 - 1.889
R-factor	0.1881
Rwork	0.186
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7e0x
RMSD bond length	0.007
RMSD bond angle	0.812
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]	50.000	1.930
High resolution limit [Å]	1.889	1.889
Rmerge	0.128	0.354
Number of reflections	29282	1374
<I/σ(I)>	9.6
Completeness [%]	96.5
Redundancy	3.6
CC(1/2)	0.975	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	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