9B7E

S_SAD structure of HEWL using lossy compression data with a compression ratio of 422

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.65
Spacegroup name	P 43 21 2
Unit cell lengths	78.893, 78.893, 36.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.730 - 1.650
R-factor	0.1628
Rwork	0.161
R-free	0.20010
Structure solution method	SAD
RMSD bond length	0.022
RMSD bond angle	1.727
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.730	1.670
High resolution limit [Å]	1.640	1.640
Rmerge	0.049	0.113
Rmeas	0.050	0.148
Rpim	0.011	0.093
Number of reflections	12280	102
<I/σ(I)>	49.7	5.5
Completeness [%]	83.2
Redundancy	19.7
CC(1/2)	0.999	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	1000 mM NaCl 100 mM NaAcetate pH 4.6 50 mM Glycerol 50 mM Ethylen Glycol Drop= 1 uL + 1uL