7OC7

LasB, alpha-alkyl-N-aryl mercaptoacetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-25
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	39.407, 92.521, 40.762
Unit cell angles	90.00, 114.08, 90.00

Refinement procedure

Resolution	34.530 - 1.950
R-factor	0.1896
Rwork	0.188
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ezm
RMSD bond length	0.010
RMSD bond angle	0.843
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.210	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.049
Number of reflections	18485	1271
<I/σ(I)>	26.7
Completeness [%]	95.1
Redundancy	6
CC(1/2)	0.990	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.1 M sodium acetate pH 4.6, and 15% (w/v) PEG 20,000