6UGS

Crystal structure of the Fab fragment of PF06438179/GP1111 an infliximab biosimilar in a C-centered orthorhombic crystal form, Lot A

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	2015-12-19
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	87.210, 139.090, 195.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.1607
Rwork	0.159
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g3y
RMSD bond length	0.006
RMSD bond angle	0.789
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	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.077	0.036	0.491
Rmeas	0.084	0.040	0.536
Number of reflections	86561	1014	6356
<I/σ(I)>	15.61	34.75	3.53
Completeness [%]	99.9	94.4	100
Redundancy	6.191	5.384	6.259
CC(1/2)	0.998	0.998	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	10 mg/mL PF06438179 Fab lot A against 19.5% PEG 10000, 0.1 M HEPES pH 7.8, supplemented with 20% ethylene glycol as cryoprotectant, crystal tracking ID 267659h4, unique puck ID lqb9-8