8JAO

Crystal structure of B1 IMP-1 MBL in complex with 2-amino-5-phenethylthiazole-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	2020-04-12
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	48.758, 52.231, 200.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.668 - 2.194
R-factor	0.1825
Rwork	0.179
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yh9
RMSD bond length	0.018
RMSD bond angle	1.153
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge		0.060	0.670
Rmeas		0.063	0.697
Rpim		0.018	0.190
Number of reflections	27187	1518	1317
<I/σ(I)>	7.8
Completeness [%]	100.0	99.7	100
Redundancy	12.8	11.5	13.1
CC(1/2)	0.958	0.998	0.958

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