6YXM

Crystal structure of ACPA 1F2 in complex with CII-C-39-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]	210
Detector technology	PIXEL
Collection date	2018-03-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97662
Spacegroup name	P 21 21 21
Unit cell lengths	53.010, 89.650, 118.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.219 - 2.850
Rwork	0.210
R-free	0.27620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ocx
RMSD bond length	0.004
RMSD bond angle	1.333
Data reduction software	Aimless
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	118.750	118.750	3.000
High resolution limit [Å]	2.850	9.010	2.850
Rmerge	0.146	0.074	0.501
Rmeas	0.165	0.084	0.569
Rpim	0.076	0.039	0.267
Number of reflections	13893	515	1976
<I/σ(I)>	9.9
Completeness [%]	99.9
Redundancy	8.8	7.7	8.7
CC(1/2)	0.993	0.996	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20mM Tris pH 7.4, 20mMNaCl, 20% (w/v) PEG 6000, 0.1M HEPES 7.0 pH 7.0, 0.01M zinc chloride.