9JND

Crystal Structure of SME-1 E166A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-15
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	71.708, 51.828, 77.192
Unit cell angles	90.00, 114.23, 90.00

Refinement procedure

Resolution	25.884 - 2.300
Rwork	0.174
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.827
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.884	25.870	2.390
High resolution limit [Å]	2.300	8.610	2.300
Rmerge	0.104	0.035	0.382
Rmeas	0.120	0.040	0.464
Rpim	0.058	0.020	0.258
Number of reflections	23268	459	2449
<I/σ(I)>	15.4
Completeness [%]	99.9
Redundancy	8.1	6	6
CC(1/2)	0.997	0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 4000, 0.2M Lithium Chloride