8HXN

Crystal structure of B2 Sfh-I MBL in complex with 2-amino-5-(4-(but-3-en-1-yloxy)benzyl)thiazole-4-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2022-10-09
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	32.988, 71.661, 86.201
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.930 - 1.350
R-factor	0.1497
Rwork	0.149
R-free	0.17050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ew0
RMSD bond length	0.011
RMSD bond angle	1.124
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.930	1.420
High resolution limit [Å]	1.350	1.350
Number of reflections	46148	6530
<I/σ(I)>	21.6
Completeness [%]	99.7
Redundancy	12.4
CC(1/2)	1.000	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20-40 mM Ammonium nitrate, 1% Isopropyl alcohol, 30% (v/v) Polyethylene glycol 3350