5ZGF

Crystal structure of NDM-1 Q123G mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	39.745, 59.282, 41.815
Unit cell angles	90.00, 94.95, 90.00

Refinement procedure

Resolution	41.660 - 1.200
R-factor	0.1532
Rwork	0.152
R-free	0.17610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.010
RMSD bond angle	1.486
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.240
High resolution limit [Å]	1.200	2.590	1.200
Rmerge	0.037	0.022	0.544
Rmeas	0.040	0.023	0.605
Rpim	0.015	0.009	0.258
Number of reflections	59277	6042	5593
<I/σ(I)>	10.5
Completeness [%]	98.4	98.3	93.3
Redundancy	6.3	6.6	4.9
CC(1/2)		0.999	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1M Sodium succinate pH7.5, 30% PEG 3350