9IC4

Crystal structure of beta-lactamase-like domain of ComEC from Moorella glycerini

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-12
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.999989
Spacegroup name	C 2 2 21
Unit cell lengths	80.957, 96.849, 71.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.110 - 1.860
R-factor	0.1712
Rwork	0.170
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.880
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.110	1.900
High resolution limit [Å]	1.860	1.860
Rmerge	0.069	0.352
Number of reflections	23812	2457
<I/σ(I)>	13.7	4.6
Completeness [%]	99.5	99.16
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	30% (w/v) precipitant mix 1 (PEG 500 MME, PEG 20000), 0.1 M buffer system 1 (1M MES and 1M imidazole mixed in 56:44 ratio to achieve pH 6.5), 0.09 M NPS mix (0.3 M sodium phosphate dibasic dihydrate, 0.3 M ammonium sulfate, 0.3 M sodium nitrate)