7WJ8

Complex structure of AtHPPD-PyQ1

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	2021-09-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9890
Spacegroup name	C 1 2 1
Unit cell lengths	76.716, 83.806, 62.007
Unit cell angles	90.00, 100.41, 90.00

Refinement procedure

Resolution	44.353 - 1.805
R-factor	0.1667
Rwork	0.165
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7vo8
RMSD bond length	0.006
RMSD bond angle	0.892
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	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.136	0.222
Number of reflections	35227	2491
<I/σ(I)>	6.47
Completeness [%]	98.9	96.9
Redundancy	3.47
CC(1/2)	0.973	0.937

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