5CDE

R372A mutant of Xaa-Pro dipeptidase from Xanthomonas campestris

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	2015-04-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.28225
Spacegroup name	P 21 21 21
Unit cell lengths	81.088, 101.947, 111.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.921 - 1.850
R-factor	0.1866
Rwork	0.185
R-free	0.22420
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.097
Data scaling software	Aimless (0.5.7)
Phasing software	RESOLVE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.360	46.360	1.890
High resolution limit [Å]	1.850	9.430	1.850
Rmerge	0.073	0.033	0.686
Rpim	0.030	0.014	0.319
Total number of observations	539390	4027	19647
Number of reflections	77891
<I/σ(I)>	20.1	54	2.1
Completeness [%]	98.0	97.7	79.8
Redundancy	6.9	5.9	5.5
CC(1/2)	0.999	0.999	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.5	294	0.1 M BisTris pH 5.5, 0.2 M Lithium sulphate, 25 % PEG 3350, 1 mM ZnCl2