8A1A

Structure of a leucinostatin derivative determined by host lattice display : L1F11V1 construct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	191.866, 191.866, 122.409
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.280 - 2.050
R-factor	0.1625
Rwork	0.161
R-free	0.18510
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6qfk
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	BUSTER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	166.000	2.240
High resolution limit [Å]	2.050	2.050
Rmerge	0.290
Rmeas	0.294
Rpim	0.045	0.510
Number of reflections	123411	6170
<I/σ(I)>	13.9	1.7
Completeness [%]	96.2	70.8
Redundancy	42.4	40.6
CC(1/2)	0.998	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.43	277	3.64 % PEG20000, 24.82 % MPD 0.2M NaCl, 0.01M MnCl2, 0.1M MES, pH 6.43