9BK5

Structure of LNG binder complex

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	2024-03-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	I 41 2 2
Unit cell lengths	77.790, 77.790, 173.525
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.060 - 2.680
R-factor	0.2415
Rwork	0.239
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.529
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_5246)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.060	2.850
High resolution limit [Å]	2.680	2.680
Rmerge	0.105	3.172
Rpim	0.022	0.631
Number of reflections	9109	1483
<I/σ(I)>	17.12	1.08
Completeness [%]	99.9	99.53
Redundancy	24.3	25.8
CC(1/2)	0.999	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.5 M Ammonium Sulfate and 25% (v/v) glycerol