5OCX

Crystal structure of ACPA E4 in complex with CII-C-13-CIT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	38.716, 99.602, 51.877
Unit cell angles	90.00, 101.88, 90.00

Refinement procedure

Resolution	45.230 - 1.750
R-factor	0.17812
Rwork	0.176
R-free	0.21231
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m1q 3lmj
RMSD bond length	0.009
RMSD bond angle	1.428
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.230	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.083	0.584
Rpim	0.076	0.539
Number of reflections	37660	1896
<I/σ(I)>	7.5	1.3
Completeness [%]	97.3	90
Redundancy	3.1	2.7
CC(1/2)	0.994	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG3350, 0.2 M ammonium citrate dibasic