9GRB

Crystal structure of mouse Carboxylesterase 2b (Ces2b)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033190
Spacegroup name	C 1 2 1
Unit cell lengths	180.750, 109.801, 135.435
Unit cell angles	90.00, 92.89, 90.00

Refinement procedure

Resolution	46.905 - 2.550
Rwork	0.171
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.805
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.910	2.641
High resolution limit [Å]	2.550	2.550
Rmerge	0.086	0.794
Rmeas	0.093	0.856
Rpim	0.035	0.316
Number of reflections	85640	8583
<I/σ(I)>	15.26	2.66
Completeness [%]	99.3	99.93
Redundancy	7	7.3
CC(1/2)	0.998	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293.15	H2 Morpheus II screen (40 mM polyamines (0.1 M spermine tetrahydrochloride, 0.1 M spermidine trihydrochloride, 0.1 M 1,4-diaminobutane dihydrochloride, 0.1 M DL-ornithine monohydrochloride), 0.1 M buffer system 4 at pH 6.5 (1 M MOPSO, Bis-Tris), and 32.5% v/v precipitant mix 6 (25% w/v PEG 4000, 40% w/v 1,2,6-hexanetriol))