7BJ8

Structure of L1 with 2-Mercaptomethyl-thiazolidine D-syn-1b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 64 2 2
Unit cell lengths	105.200, 105.200, 97.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.600 - 1.690
R-factor	0.1639
Rwork	0.163
R-free	0.18860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5evd
RMSD bond length	0.012
RMSD bond angle	1.123
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.600	1.720
High resolution limit [Å]	1.690	1.690
Rpim	0.044	0.702
Number of reflections	36367	1834
<I/σ(I)>	15.1	2
Completeness [%]	100.0	100
Redundancy	35.6
CC(1/2)	0.999	0.594

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100 mM Hepes pH 7.75, 2.0 M ammonium sulphate, 1.5% PEG400. 1 ul protein (15 mg/ml) mixed with 1 ul reservoir.