6UGT

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

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	90.600, 93.330, 316.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.150
R-factor	0.1867
Rwork	0.185
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g3y
RMSD bond length	0.007
RMSD bond angle	0.865
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	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.108	0.047	0.565
Rmeas	0.121	0.053	0.633
Number of reflections	72719	893	5315
<I/σ(I)>	10.74	23.13	3.08
Completeness [%]	99.1	95.1	98.7
Redundancy	4.928	4.392	5.084
CC(1/2)	0.994	0.991	0.788

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% v/v t-butanol, crystal tracking ID 267662h2, unique puck ID sdw5-8