5XEV

Crystal Structure of a novel Xaa-Pro dipeptidase from Deinococcus radiodurans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97947
Spacegroup name	C 1 2 1
Unit cell lengths	90.670, 91.879, 53.849
Unit cell angles	90.00, 98.78, 90.00

Refinement procedure

Resolution	31.955 - 1.400
R-factor	0.1473
Rwork	0.146
R-free	0.16390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.918
Data scaling software	Aimless
Phasing software	AutoSol
Refinement software	PHENIX ((1.10_2152))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.940	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.066	0.789
Rpim	0.027	0.331
Number of reflections	85429	4196
<I/σ(I)>	15.9	2.3
Completeness [%]	99.9	99.4
Redundancy	6.7	6.6
CC(1/2)	0.999	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.8	294	40 mM KH2PO4, 10mM ammonium citrate, pH 4.8, 3 mM phenylalanine, 1 mM MnCl2, 10 mM ZnCl2, 16% PEG8000, 20% Glycerol