7T1X

Crystal structure of human Fab A194-01 in complex with its synthetic heptasaccharide Ara6-Man epitope (BSI110888)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-12
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	85.930, 149.260, 115.360
Unit cell angles	90.00, 99.31, 90.00

Refinement procedure

Resolution	28.030 - 2.600
R-factor	0.1607
Rwork	0.159
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1000261517
RMSD bond length	0.006
RMSD bond angle	0.996
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18rc1 3776)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.106	0.036	0.573
Rmeas	0.124	0.043	0.707
Number of reflections	87616	947	6181
<I/σ(I)>	10.46	25.61	1.75
Completeness [%]	99.4	91.9	95.2
Redundancy	3.713	3.423	2.758
CC(1/2)	0.993	0.997	0.693

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	285	Optimization screen around RigakuReagents JCSG+ B12, condition A8: 200mM potassium citrate tribasic, 21.4% (w/V) PEG 3350: HosaA.20194.b.K13.PC00170 at 19.5mg/ml + 1mM YB-8-150 / BSI110868 cryo: 20% EG + 1mM compound: tray: 312860 A8: puck: nmo4-9