7WJJ

Complex structure of AtHPPD-PyQ2

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	2021-10-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9890
Spacegroup name	C 1 2 1
Unit cell lengths	76.909, 83.885, 62.405
Unit cell angles	90.00, 100.50, 90.00

Refinement procedure

Resolution	44.543 - 1.603
R-factor	0.1803
Rwork	0.179
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wj8
RMSD bond length	0.006
RMSD bond angle	0.956
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.079	0.518
Number of reflections	50765	3679
<I/σ(I)>	9.63
Completeness [%]	99.1
Redundancy	3.43
CC(1/2)	0.994	0.890

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