8IOK

Crystal structure of AtHPPD-CLJ507 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	2020-10-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	77.670, 84.251, 64.191
Unit cell angles	90.00, 100.53, 90.00

Refinement procedure

Resolution	39.551 - 1.991
R-factor	0.238
Rwork	0.236
R-free	0.28010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.056
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]	40.000	2.060
High resolution limit [Å]	1.990	1.990
Rmerge	0.068	0.707
Number of reflections	27599	2547
<I/σ(I)>	9	2.2
Completeness [%]	98.0
Redundancy	3.5
CC(1/2)	0.997	0.888

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