8GV0

Crystal structure of anti-FIXa IgG fab without 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	40.937, 162.082, 139.014
Unit cell angles	90.00, 98.05, 90.00

Refinement procedure

Resolution	42.500 - 3.192
R-factor	0.2015
Rwork	0.196
R-free	0.30980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dk3
RMSD bond length	0.009
RMSD bond angle	1.160
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]	137.644	137.644	3.705
High resolution limit [Å]	3.192	10.268	3.192
Rmerge	0.521	0.123	1.376
Rmeas	0.563	0.132	1.487
Rpim	0.212	0.049	0.557
Total number of observations	127817	6486	6171
Number of reflections	18205	909	911
<I/σ(I)>	4.1	11.31	1.64
Completeness [%]	86.4	99.6	37.7
Completeness (spherical) [%]	61.0	99.6	8.5
Completeness (ellipsoidal) [%]	86.4	99.6	37.7
Redundancy	7.02	7.14	6.77
CC(1/2)	0.929	0.988	0.552
Anomalous completeness (spherical)	60.4	99.9	8.1
Anomalous completeness	86.0	99.9	36.6
Anomalous redundancy	3.6	3.7	3.5
CC(ano)	0.000	-0.016	-0.018
|DANO|/σ(DANO)	0.8	0.7	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
3.186 Å	0.936, 0.936, 0.936
3.842 Å	0.000, 0.000, 0.000
3.782 Å	0.353, 0.353, 0.353

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20.0 %w/v Polyethylene glycol 3350 [PEG 3350], 0.1 M CBTP buffer [CBTP] pH 6.4