7YHA

Crystal structure of IMP-1 MBL in complex with (3-(4-(p-tolyl)-1H-1,2,3-triazol-1-yl)benzyl)phosphonic 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	2020-04-27
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	51.915, 104.938, 103.686
Unit cell angles	90.00, 94.61, 90.00

Refinement procedure

Resolution	29.803 - 2.135
R-factor	0.2619
Rwork	0.260
R-free	0.30520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ddk
RMSD bond length	0.016
RMSD bond angle	0.955
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	2.190
High resolution limit [Å]	2.135	5.830	2.150
Rmerge	0.205	0.140	0.954
Rmeas	0.218	0.152
Rpim	0.085	0.059	0.395
Number of reflections	60655	3097	3034
<I/σ(I)>	2.4
Completeness [%]	100.0	99.7	100
Redundancy	6.8	6.7	6.8
CC(1/2)		0.988	0.841

Crystallization Conditions

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