5ZGE

Crystal structure of NDM-1 at pH5.5 (Bis-Tris) in complex with hydrolyzed ampicillin

Replaces:  3Q6X

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	2011-04-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.82653
Spacegroup name	P 21 21 21
Unit cell lengths	39.204, 79.071, 133.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.000
R-factor	0.1285
Rwork	0.128
R-free	0.14510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.011
RMSD bond angle	1.465
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	1.040
High resolution limit [Å]	1.000	2.150	1.000
Rmerge	0.069	0.058	0.598
Number of reflections	223485	23231	22236
<I/σ(I)>	9.2
Completeness [%]	99.2	99.3	99.8
Redundancy	3.8	7.8	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	0.1M Bis-Tris pH5.5, 0.2M Li2SO4, 25% PEG 3350, 20 mg/ml ampicillin