7DDM

Crystal Structure of PenA39 beta-Lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000
Spacegroup name	P 31
Unit cell lengths	65.519, 65.519, 51.421
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.100 - 1.200
R-factor	0.1261
Rwork	0.125
R-free	0.14400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w4q
RMSD bond length	0.005
RMSD bond angle	0.912
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.100	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.027	0.264
Number of reflections	76919	3884
<I/σ(I)>	32	5.9
Completeness [%]	99.7	96.4
Redundancy	5.4	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	294	250 microL reservoir (30% MPD, 12.5% polyethylene glycol 1500, 0.1 M Sodium Acetate buffer pH 4.5) with a 4 microL hanging drop (7.5 mg/ml protein, 15% MPD, 6.3% PEG 1500, 0.05 M sodium acetate buffer pH 4.5), Loop-mounted crystals were flash-cooled without additional cryoprotectant and kept at 100 K with a nitrogen gas stream.