6ZJG

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

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	293
Detector technology	PIXEL
Collection date	2016-09-18
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.97625
Spacegroup name	C 2 2 21
Unit cell lengths	77.183, 151.774, 97.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.887 - 2.450
Rwork	0.223
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5OCY(early model)
RMSD bond length	0.008
RMSD bond angle	1.626
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.070	97.070	2.550
High resolution limit [Å]	2.450	8.830	2.450
Rmerge	0.050	0.035	0.391
Rmeas	0.056	0.039	0.441
Rpim	0.025	0.018	0.200
Number of reflections	21382	522	2359
<I/σ(I)>	22.4
Completeness [%]	99.9
Redundancy	9.2	8.2	9.2
CC(1/2)	0.998	0.994	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	(20% (w/v) PEG 3350, 0.1M Bis-Tris propane, pH 6.5, 0.2M Potassium thiocyanate