6UGV

Crystal structure of the Fab fragment of anti-TNFa antibody infliximab (Remicade) in a I-centered orthorhombic crystal form, Lot C

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	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	I 21 21 21
Unit cell lengths	90.660, 93.300, 315.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.1555
Rwork	0.153
R-free	0.20990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g3y
RMSD bond length	0.006
RMSD bond angle	0.848
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.126	0.044	0.790
Rmeas	0.137	0.049	0.861
Number of reflections	52789	668	3860
<I/σ(I)>	12.66	29.42	2.68
Completeness [%]	99.9	97.8	99.9
Redundancy	6.19	5.1	6.282
CC(1/2)	0.996	0.998	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	10 mg/mL PF06438179 Fab lot A against 2.16 M sodium malonate, 4% pentaerythritol ethoxylate, crystal tracking ID 267670e4, unique puck ID sar8-9