7UHR

Time-Resolved Structure of Metallo Beta-Lactamase L1 Before Reaction (Dark-Set)

Experimental procedure

Experimental method	LAUE
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	295
Detector technology	CCD
Collection date	2020-02-11
Detector	RAYONIX MX340-HS
Wavelength(s)	1.02-1.15
Spacegroup name	P 64 2 2
Unit cell lengths	105.853, 105.853, 99.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.010 - 2.200
R-factor	0.2228
Rwork	0.222
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l52
RMSD bond length	0.001
RMSD bond angle	0.401
Data reduction software	Precognition
Data scaling software	Epinorm
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.010	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.121	0.104
Number of reflections	12094	593
<I/σ(I)>	20.2
Completeness [%]	70.8
Redundancy	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		289	Batch crystallization done in polypropylene tubes. 200 ul of the L1 (48 mg/ml) in a buffer 0.015 Tris, 0.1 M KCl, 1.5 mM TCEP, 5 mM ZnCl2 pH 7.0 was added to 200 ul of 0.15 M sodium malonate pH 8.0, 20% (w/v) PEG3350.