8XHJ

Crystal structure of AtHPPD-HBA 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	2018-12-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	76.274, 83.737, 61.169
Unit cell angles	90.00, 101.36, 90.00

Refinement procedure

Resolution	44.209 - 2.187
R-factor	0.1905
Rwork	0.188
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.868
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]	44.209	2.240
High resolution limit [Å]	2.187	2.200
Number of reflections	18067	13211
<I/σ(I)>	2.5
Completeness [%]	92.4
Redundancy	3.63
CC(1/2)	0.991	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	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