7T1W

Crystal structure of human Fab A194-01 in complex with its synthetic tetrasaccharide Ara4 epitope (BSI110886)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-30
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	85.620, 149.010, 114.530
Unit cell angles	90.00, 99.51, 90.00

Refinement procedure

Resolution	45.470 - 2.450
R-factor	0.1687
Rwork	0.168
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	human Fab structures
RMSD bond length	0.004
RMSD bond angle	0.841
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18rc1 3776)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.088	0.032	0.593
Rmeas	0.105	0.039	0.709
Number of reflections	102834	1145	7568
<I/σ(I)>	10.49	27.1	2.03
Completeness [%]	99.0	94.7	98.8
Redundancy	3.223	3.07	3.247
CC(1/2)	0.995	0.995	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	285	Optimization screen around RigakuReagents JCSG+ B12, condition D5: 200mM potassium citrate, 18.6% (w/V) PEG 3350: HosaA.20194.b.K13.PC00170 at 19.5mg/ml + 1mMYB-8-099 / BSI110866 cryo: 20% EG + 1mM compound: tray: 312856d5: puck: zmt3-1