5OCY

Crystal structure of ACPA E4 in complex with CII-C-48-CIT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	46.130, 99.048, 100.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.530 - 2.600
R-factor	0.19028
Rwork	0.187
R-free	0.24499
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ocx (early model)
RMSD bond length	0.009
RMSD bond angle	1.409
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.530	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.140	0.621
Rpim	0.081	0.367
Number of reflections	14679	1763
<I/σ(I)>	10.9	2.8
Completeness [%]	99.6	99.9
Redundancy	7.2	7.2
CC(1/2)	0.995	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	15% (w/v) PEG 6000, 0.1 M Tris pH 8.5