6UGU

Crystal structure of the Fab fragment of anti-TNFa antibody infliximab (Remicade) in a C-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	C 2 2 21
Unit cell lengths	87.260, 138.150, 195.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.1724
Rwork	0.170
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g3y
RMSD bond length	0.007
RMSD bond angle	0.830
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (2229)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.093	0.026	0.600
Rmeas	0.101	0.029	0.655
Number of reflections	59825	718	4392
<I/σ(I)>	17.28	48.57	3.29
Completeness [%]	99.5	94.2	100
Redundancy	6.272	5.545	6.288
CC(1/2)	0.998	0.999	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	10 mg/mL PF06438179 Fab lot C against Wiz 34 screen condition B4 (20% PEG3350, 0.2 M potassium citrate tribasic), supplemented with 20% ethylene glycol as cryoprotectant, crystal tracking ID 267668b4, unique puck ID sdw5-4