8OG0

Crystal structure of MJF14-6-4-2 Fab fragment in complex with epitope peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976254
Spacegroup name	P 21 21 21
Unit cell lengths	37.484, 66.700, 167.167
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.580 - 1.712
R-factor	0.19704
Rwork	0.195
R-free	0.23117
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.361
Data reduction software	autoPROC (v1.0.5)
Data scaling software	autoPROC (v1.0.5)
Phasing software	PHASER (v2.5.0)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.580	1.902
High resolution limit [Å]	1.712	1.712
Rmerge	0.208	1.609
Number of reflections	37216	1626
<I/σ(I)>	8.5
Completeness [%]	94.3
Redundancy	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	Sitting droplets were set up by mixing 1 ul of Fab fragments, 0.5 ul of peptide (1 mg/ml in 20 mM tris-HCl) and 1 ul crystallization buffer (24% PEG 6000, 0.1M Na-citrate pH 5.0).