6CQS

Sediminispirochaeta smaragdinae SPS-1 metallo-beta-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2018-01-27
Detector	RDI CMOS_8M
Wavelength(s)	1.000032
Spacegroup name	P 43 21 2
Unit cell lengths	73.601, 73.601, 108.784
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.860 - 1.700
R-factor	0.1771
Rwork	0.176
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bp0
RMSD bond length	0.010
RMSD bond angle	1.073
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.860	1.720
High resolution limit [Å]	1.700	1.700
Number of reflections	33588
<I/σ(I)>	6.76
Completeness [%]	100.0
Redundancy	4.68
CC(1/2)	0.995	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2 M magnesium chloride 0.1 M sodium cacodylate:HCl 50% (v/v) PEG 200