5K4M

Directed evolutionary changes in MBL super family - NDM-1 Round 10 crystal-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-06
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	37.820, 138.160, 78.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.130 - 1.980
R-factor	0.14483
Rwork	0.142
R-free	0.20775
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3spu
RMSD bond length	0.019
RMSD bond angle	1.922
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.130	2.054
High resolution limit [Å]	1.980	1.983
Rmerge	0.029	0.083
Number of reflections	14613
<I/σ(I)>	11.13	5.78
Completeness [%]	99.7	99.37
Redundancy	2	2
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.75	291	0.1 M MES pH 6.75, 1.3 M MgSO4