7NIM

X-ray crystal structure of LsAA9A - cinnamon extract soak

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	2019-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 41 3 2
Unit cell lengths	125.179, 125.179, 125.179
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.300 - 1.450
R-factor	0.1683
Rwork	0.167
R-free	0.18730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ach
RMSD bond length	0.015
RMSD bond angle	2.083
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.300	1.540
High resolution limit [Å]	1.450	1.450
Rmeas	0.165	1.846
Number of reflections	59727	9464
<I/σ(I)>	20.57
Completeness [%]	100.0	99.8
Redundancy	70.1	41.3
CC(1/2)	0.999	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	295	3.5 M NaCl, 0.1 M citric acid pH 4.0. 20-25 mg/ml LsAA9A. 2 ul hanging drops (1:1 protein:reservoir ratio).