7X62

Crystal structure of AtHPPD-Y191051 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	2020-11-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.01
Spacegroup name	C 1 2 1
Unit cell lengths	76.941, 83.656, 62.100
Unit cell angles	90.00, 100.41, 90.00

Refinement procedure

Resolution	41.828 - 2.004
R-factor	0.181
Rwork	0.179
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cqs
RMSD bond length	0.007
RMSD bond angle	0.991
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]	50.000	2.130
High resolution limit [Å]	2.000	2.000
Rmerge	0.157
Number of reflections	25924	1869
<I/σ(I)>	3.84
Completeness [%]	97.2
Redundancy	2.2
CC(1/2)	0.942	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	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