8A19

Structure of a leucinostatin derivative determined by host lattice display : L1E4V1 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	2021-03-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	192.757, 192.757, 122.834
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.520 - 2.358
R-factor	0.1647
Rwork	0.163
R-free	0.19280
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6qfk
RMSD bond length	0.008
RMSD bond angle	1.020
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]	98.000	2.470
High resolution limit [Å]	2.360	2.360
Rmerge	0.227
Rmeas	0.237
Rpim	0.069	0.575
Number of reflections	96740	4841
<I/σ(I)>	8.8
Completeness [%]	94.8	51
Redundancy	11.9
CC(1/2)	0.996	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.43	277	2.55 % PEG20000, 26.72 % MPD, 0.2M NaCl, 0.01M MnCl2, 0.1M MES, pH 6.43