6ZYS

Structure of IMP-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	48.782, 77.969, 261.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.153 - 1.870
R-factor	0.175417928252
Rwork	0.174
R-free	0.20135
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hh4
RMSD bond length	0.012
RMSD bond angle	1.321
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.153	1.910
High resolution limit [Å]	1.870	1.870
Rpim	0.026	0.469
Number of reflections	83944	4532
<I/σ(I)>	18.6	1.8
Completeness [%]	100.0
Redundancy	26.2
CC(1/2)	0.999	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.1 M sodium cacodylate pH 6.0, 0.2 M sodium acetate, 25% PEG 8000. 1ul protein (25 mg/ml) mixed with 1 ul reagent.