5OD0

Crystal structure of ACPA E4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	54.910, 62.050, 124.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.300 - 1.800
R-factor	0.17231
Rwork	0.170
R-free	0.21339
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5OCX (early model)
RMSD bond length	0.010
RMSD bond angle	1.459
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.300	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.051	0.218
Rpim	0.021	0.091
Number of reflections	40031	3926
<I/σ(I)>	23.3	8
Completeness [%]	99.9	100
Redundancy	6.6	6.7
CC(1/2)	0.999	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	20% (w/v) PEG 6000, 0.1 M MES pH 6.0, 0.2 M ammonium chloride