5ZGP

Crystal structure of NDM-1 at pH6.2 (Bis-Tris) in complex with hydrolyzed ampicillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97922
Spacegroup name	P 21 21 21
Unit cell lengths	39.240, 79.130, 134.442
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.150
R-factor	0.1337
Rwork	0.132
R-free	0.15740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.010
RMSD bond angle	1.395
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	1.190
High resolution limit [Å]	1.150	2.480	1.150
Rmerge	0.068	0.041	0.450
Number of reflections	139039	15333	11330
<I/σ(I)>	10
Completeness [%]	93.6	98.9	77
Redundancy	4.8	5.6	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	0.1M Bis-Tris pH6.2, 0.2M Li2SO4, 15% PEG 3350, 20mg/ml ampicillin