5VH3

Crystal structure of Fab fragment of the anti-TNFa antibody infliximab in a C-centered orthorhombic crystal form

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	2015-11-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	C 2 2 21
Unit cell lengths	86.580, 138.820, 195.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.1617
Rwork	0.160
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g3y
RMSD bond length	0.006
RMSD bond angle	0.788
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2229)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.126	0.066	0.539
Rmeas	0.137	0.073	0.588
Number of reflections	79590	971	5830
<I/σ(I)>	10.52	19.81	3.7
Completeness [%]	100.0	97.9	100
Redundancy	6.246	5.554	6.289
CC(1/2)	0.994	0.992	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	Fab at 10 mg/mL against Wiz 34 screen condition B4 20% PEG 3350, 0.2 M potassium citrate tribasic supplemented with 20% ethylene glycol as cryo-protectant, crystal tracking ID 267664b4, unique puck ID sdw5-2