9K48

Bacetrial Cocaine Esterase with mutations T172R/G173Q/V116K/S117A/A51K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97856
Spacegroup name	P 65 2 2
Unit cell lengths	105.959, 105.959, 221.997
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.189 - 2.249
R-factor	0.1626
Rwork	0.160
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.884
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.290
High resolution limit [Å]	2.249	2.250
Rmerge	0.261	0.999
Rmeas	0.270	1.061
Rpim	0.067	0.344
Number of reflections	35828	1735
<I/σ(I)>	10	2
Completeness [%]	99.6
Redundancy	14.1
CC(1/2)	0.987	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	292	0.1 M MES, pH 6.5, 1.8 M AMS, 10% glycerol