8HXE

Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-propylbenzyl)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 41 21 2
Unit cell lengths	75.525, 75.525, 181.039
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.650 - 2.382
R-factor	0.2218
Rwork	0.214
R-free	0.29870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7o0o
RMSD bond length	0.023
RMSD bond angle	1.466
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]	57.990	2.510
High resolution limit [Å]	2.380	2.380
Number of reflections	21796	3099
<I/σ(I)>	24.6
Completeness [%]	100.0
Redundancy	24.3
CC(1/2)	1.000	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Sodium thiocyanate, 16%-22% (v/v) Polyethylene glycol 3350