8QXC

Crystal structure of antibody Fab MIL-3 with PenG-Lys

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.953731
Spacegroup name	P 1 21 1
Unit cell lengths	81.566, 113.236, 82.873
Unit cell angles	90.00, 108.80, 90.00

Refinement procedure

Resolution	66.840 - 2.300
R-factor	0.2188
Rwork	0.217
R-free	0.26620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.271
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.840	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.149	1.049
Number of reflections	63267	3027
<I/σ(I)>	8.4	0.6
Completeness [%]	99.8
Redundancy	7
CC(1/2)	0.991	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	MES, PEG 6000, NH4Cl