7YH9

Crystal structure of IMP-1 MBL in complex with 3-(4-benzyl-1H-1,2,3-triazol-1-yl)phthalic 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	2020-07-05
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	111.454, 173.143, 97.447
Unit cell angles	90.00, 123.88, 90.00

Refinement procedure

Resolution	48.970 - 2.390
R-factor	0.1889
Rwork	0.187
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ddk
RMSD bond length	0.021
RMSD bond angle	0.942
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.460
High resolution limit [Å]	2.390	5.920	2.400
Rmerge	0.130	0.065	0.988
Rmeas	0.140	0.070	1.066
Rpim	0.051	0.026	0.396
Number of reflections	58118	3890	3856
<I/σ(I)>	4.6
Completeness [%]	96.4	95.2	96.1
Redundancy	7.2	7.3	6.9
CC(1/2)		0.995	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium acetate pH 4.5, 20-28% PEG8000, 0.2 M lithium sulfate