8GV2

Crystal structure of anti-FX IgG fab without FAST-Ig mutations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	85.512, 62.289, 81.589
Unit cell angles	90.00, 106.15, 90.00

Refinement procedure

Resolution	49.630 - 1.274
R-factor	0.1956
Rwork	0.195
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dk3
RMSD bond length	0.013
RMSD bond angle	1.260
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (8-JUN-2022))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.632	49.632	1.348
High resolution limit [Å]	1.274	3.643	1.274
Rmerge	0.041	0.027	0.900
Rmeas	0.047	0.031	1.036
Rpim	0.022	0.015	0.508
Total number of observations	404396	19777	18892
Number of reflections	93973	4698	4697
<I/σ(I)>	14.32	43.78	1.36
Completeness [%]	94.2	99.5	51.3
Completeness (spherical) [%]	87.6	99.5	28.4
Completeness (ellipsoidal) [%]	94.2	99.5	51.3
Redundancy	4.3	4.21	4.02
CC(1/2)	0.999	0.998	0.545
Anomalous completeness (spherical)	84.7	97.9	27.4
Anomalous completeness	91.2	97.9	49.6
Anomalous redundancy	2.2	2.2	2.1
CC(ano)	-0.165	-0.200	-0.020
|DANO|/σ(DANO)	0.7	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.273 Å	0.811, 0.811, 0.811
1.310 Å	0.000, 0.000, 0.000
1.339 Å	0.586, 0.586, 0.586

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20.0 %w/v Polyethylene glycol 3350 [PEG 3350], 0.2 M Potassium formate [KFormate]