8GV1

Crystal structure of anti-FX IgG fab with 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	84.890, 62.298, 81.636
Unit cell angles	90.00, 105.55, 90.00

Refinement procedure

Resolution	49.560 - 1.186
R-factor	0.2069
Rwork	0.206
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dk3
RMSD bond length	0.008
RMSD bond angle	1.040
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.558	49.558	1.289
High resolution limit [Å]	1.186	3.508	1.186
Rmerge	0.036	0.025	0.967
Rmeas	0.041	0.028	1.069
Rpim	0.018	0.013	0.452
Total number of observations	495020	23784	28790
Number of reflections	104460	5223	5226
<I/σ(I)>	11.42	28.89	1.44
Completeness [%]	93.5	99.4	57.2
Completeness (spherical) [%]	78.8	99.4	17.8
Completeness (ellipsoidal) [%]	93.5	99.4	57.2
Redundancy	4.74	4.55	5.51
CC(1/2)	0.999	0.999	0.610
Anomalous completeness (spherical)	76.8	98.1	17.6
Anomalous completeness	91.3	98.1	57.1
Anomalous redundancy	2.4	2.4	2.8
CC(ano)	-0.117	-0.126	0.011
|DANO|/σ(DANO)	0.6	0.4	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.186 Å	0.854, 0.854, 0.854
1.300 Å	0.000, 0.000, 0.000
1.293 Å	-0.521, -0.521, -0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Sodium acetate trihydrate [NaAcet], 20.0 %w/v Polyethylene glycol 3350 [PEG 3350]