5OCK

Crystal structure of ACPA E4 in complex with CEP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	39.296, 101.048, 52.109
Unit cell angles	90.00, 101.03, 90.00

Refinement procedure

Resolution	45.630 - 1.600
R-factor	0.18456
Rwork	0.183
R-free	0.21809
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m1q 3lmj
RMSD bond length	0.010
RMSD bond angle	1.473
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]	45.630	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.112	0.661
Rpim	0.089	0.538
Number of reflections	51683	2575
<I/σ(I)>	6.7	1.8
Completeness [%]	98.4	98.4
Redundancy	3.7	3.7
CC(1/2)	0.961	0.498

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG3350, 0.2M ammonium citrate