9NOA

Crystal structure of unliganded Fab MS-1805

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	40.568, 145.402, 76.735
Unit cell angles	90.00, 91.44, 90.00

Refinement procedure

Resolution	26.380 - 1.770
R-factor	0.2047
Rwork	0.204
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.757
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.000	1.830
High resolution limit [Å]	1.770	1.770
Rmerge	0.190	0.710
Rpim	0.080
Number of reflections	85695	4239
<I/σ(I)>	6.3
Completeness [%]	98.0	92.62
Redundancy	6.3
CC(1/2)	0.980	0.412

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293.15	0.095 M sodium citrate, 19% (v/v) 2-propanol, 5% glycerol and 19% (w/v) polyethylene glycol 4000