8FQN

apo ADC-33 beta-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	43.116, 83.551, 205.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.670 - 1.256
R-factor	0.1758
Rwork	0.174
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u0x
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.19.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.403	1.365
High resolution limit [Å]	1.256	1.256
Rmerge	0.122	1.672
Rpim	0.034	0.453
Number of reflections	145620	7274
<I/σ(I)>	12.2	1.7
Completeness [%]	91.1	55.6
Redundancy	13.8
CC(1/2)	0.997	0.336

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	ADC-33 (3.5 mg/mL) in 25% w/v polyethylene glycol (PEG) 1500, 0.1 M succinate/ phosphate/ glycine