6EOM

Structure of DPP III from Caldithrix abyssi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.27050
Spacegroup name	P 21 21 21
Unit cell lengths	51.472, 90.549, 132.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.103
R-factor	0.2113
Rwork	0.210
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Se-Met labeled protein solved using MAD metode
RMSD bond length	0.003
RMSD bond angle	0.448
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.000	47.990	2.160
High resolution limit [Å]	2.100	8.920	2.100
Rmerge	0.117	0.037	0.819
Rmeas	0.124	0.040	0.873
Rpim	0.042	0.014	0.298
Number of reflections	36965	568	2954
<I/σ(I)>	13.4
Completeness [%]	99.8	99.6	98.4
Redundancy	8.7	8.2	8.3
CC(1/2)	0.998	0.999	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M Bis-Tris pH 6.5, 25% PEG 3,350