5Z48

Crystal structure of pyrrolidone carboxylate peptidase I from Deinococcus radiodurans R1 bound to pyroglutamate

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	IMAGE PLATE
Collection date	2017-10-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.979470
Spacegroup name	I 1 2 1
Unit cell lengths	89.069, 46.918, 105.584
Unit cell angles	90.00, 105.51, 90.00

Refinement procedure

Resolution	34.220 - 1.551
R-factor	0.1599
Rwork	0.159
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z40
RMSD bond length	0.012
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.910	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.034	0.304
Rmeas	0.040	0.382
Rpim	0.019	0.228
Number of reflections	59905	2297
<I/σ(I)>	22	3
Completeness [%]	98.0	77
Redundancy	3.5	2.3
CC(1/2)	0.999	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	294	0.2M NaCl, 0.1M Bis-tris pH 6.5, 25% PEG 3350