5ZGR

Crystal structure of NDM-1 at pH7.3 (HEPES) 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	39.142, 79.215, 134.141
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.150
R-factor	0.13
Rwork	0.129
R-free	0.14760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.008
RMSD bond angle	1.310
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

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	0.074	0.038	0.514
Total number of observations	849054
Number of reflections	139092	15517	13387
<I/σ(I)>	8.4
Completeness [%]	93.4	99.8	91
Redundancy	6.1	6.7	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	295	0.1M HEPES pH7.3, 20% PEG 3350, 20mg/ml ampicillin