8J6Y

Crystal structure of class A beta-lactamase PSE-4 WT- Apo state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-16
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	95.951, 95.951, 61.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.226 - 2.400
Rwork	0.209
R-free	0.27190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.559
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.226	27.210	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.153	0.030	1.228
Rmeas	0.161	0.032	1.292
Rpim	0.049	0.011	0.400
Number of reflections	11708	266	1182
<I/σ(I)>	14.6
Completeness [%]	98.9
Redundancy	19.5	11.4	19.4
CC(1/2)	0.999	1.000	0.955

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	2.5 M Ammonium sulfate, 0.1 M BIS-TRIS propane pH 7.0