7PXV

LsAA9_A chemically reduced with ascorbic acid (high X-ray dose)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97
Spacegroup name	P 41 3 2
Unit cell lengths	125.410, 125.410, 125.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 1.500
R-factor	0.1884
Rwork	0.187
R-free	0.20700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ach
RMSD bond length	0.012
RMSD bond angle	1.769
Data reduction software	XDS (Feb5, 2021 BUILT=20210323)
Data scaling software	XSCALE (Jan 31, 2020)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.380	1.540
High resolution limit [Å]	1.500	1.500
Rmeas	0.162	2.752
Number of reflections	54321	3982
<I/σ(I)>	16.65	2.27
Completeness [%]	100.0	100
Redundancy	20.48	21.19
CC(1/2)	0.999	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	298	3.5 M sodium chloride, 0.1 M citric acid pH 4.0 After the crystals were grown, they were transferred to a drop consisting of 3.5 M sodium chloride, 0.1 M citric acid pH 5.5, 0.01 M ascorbic acid pH 5.5 for 20 minutes before flash freezing