6LHE

Crystal Structure of Gold-bound NDM-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	70.470, 73.760, 77.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.953 - 1.206
R-factor	0.1756
Rwork	0.175
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zge
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260:000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.470	70.470	1.240
High resolution limit [Å]	1.206	5.390	1.210
Rmerge	0.058	0.058	0.712
Rmeas	0.061	0.063	0.753
Rpim	0.018	0.023	0.237
Total number of observations		13616	90239
Number of reflections	239737	1489	9087
<I/σ(I)>	23	41.3	3.2
Completeness [%]	99.6	95.3	99.3
Redundancy	12.5	9.1	9.9
CC(1/2)	0.990	0.974	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	PEG3350 20%, 0.1M ammonium sulfate, 0.1M MES pH 6.0