7NLM

LasB, N-aryl-2-butylmercaptoacetamide

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	2020-07-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	40.703, 89.931, 41.245
Unit cell angles	90.00, 114.34, 90.00

Refinement procedure

Resolution	44.970 - 1.650
R-factor	0.1793
Rwork	0.178
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ezm
RMSD bond length	0.007
RMSD bond angle	0.838
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]	44.970	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.075	0.367
Number of reflections	31767	9275
<I/σ(I)>	19.3	5.9
Completeness [%]	99.0
Redundancy	4.7
CC(1/2)	0.999	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Ammonium iodide, 20% (w/v) PEG 3350