9DE9

Crystal Structure of HE-B11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00003
Spacegroup name	P 21 21 21
Unit cell lengths	45.707, 49.547, 76.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.510 - 2.520
R-factor	0.2693
Rwork	0.265
R-free	0.30510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.549
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.710	2.620
High resolution limit [Å]	2.520	2.520
Rmerge	0.123	1.065
Rpim	0.037	0.315
Number of reflections	6161	654
<I/σ(I)>	14.8	2.4
Completeness [%]	99.3	97.8
Redundancy	12.8	13
CC(1/2)	0.999	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Sodium chloride, 1.6 M ammonium sulfate and 0.1 M Sodium HEPES pH 7.5