6OVZ

Crystal structure of the New Delhi metallo-beta-lactamase-1 adduct with a lysine-targeted affinity label

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	39.023, 73.903, 145.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.564 - 2.017
R-factor	0.1857
Rwork	0.183
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s0z
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	2.017	5.480	2.017
Rmerge	0.126	0.057	0.545
Number of reflections	28507	1592	1408
<I/σ(I)>	5.7
Completeness [%]	99.8	99.9	98.1
Redundancy	7	6.4	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2 M calcium chloride dihydrate, 20% PEG 3350