6ZYR

Structure of IMP-1 with 2-Mercaptomethyl-thiazolidine L-anti-1b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.916
Spacegroup name	P 21 21 21
Unit cell lengths	48.555, 78.003, 261.107
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.962 - 1.870
R-factor	0.1847
Rwork	0.183
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hh4
RMSD bond length	0.008
RMSD bond angle	0.852
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.962	1.910
High resolution limit [Å]	1.870	1.870
Rpim	0.053	0.410
Number of reflections	83296	4472
<I/σ(I)>	9.4	2.1
Completeness [%]	100.0
Redundancy	13
CC(1/2)	0.998	0.542

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 1ul reagent