8GUZ

Crystal structure of anti-FIXa IgG fab with FAST-Ig mutations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2021-12-13
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.04500
Spacegroup name	P 1 21 1
Unit cell lengths	41.270, 232.840, 41.432
Unit cell angles	90.00, 93.96, 90.00

Refinement procedure

Resolution	20.670 - 1.790
R-factor	0.2048
Rwork	0.201
R-free	0.27270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dk3
RMSD bond length	0.009
RMSD bond angle	1.080
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]	116.420	116.420	1.935
High resolution limit [Å]	1.790	5.050	1.790
Rmerge	0.148	0.057	1.155
Rmeas	0.163	0.063	1.245
Rpim	0.069	0.026	0.465
Total number of observations	300384	18071	15718
Number of reflections	53046	3284	2189
<I/σ(I)>	7.79	22.46	1.54
Completeness [%]	91.1	99.9	60
Completeness (spherical) [%]	72.7	99.9	14.5
Completeness (ellipsoidal) [%]	91.1	99.9	60.0
Redundancy	5.66	5.5	7.18
CC(1/2)	0.994	0.997	0.653
Anomalous completeness (spherical)	72.2	99.3	14.6
Anomalous completeness	90.5	99.3	60.0
Anomalous redundancy	2.9	2.8	3.6
CC(ano)	-0.093	-0.169	-0.017
|DANO|/σ(DANO)	0.8	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.107 Å	0.716, 0.716, 0.716
1.738 Å	0.000, 0.000, 0.000
1.957 Å	-0.699, -0.699, -0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Calcium chloride dihydrate [CaCl2] , 20.0 %w/v Polyethylene glycol 3350 [PEG 3350]