5Z40

Crystal structure of pyrrolidone carboxylate peptidase I from Deionococcus radiodurans R1

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	2017-03-17
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.979470
Spacegroup name	I 1 2 1
Unit cell lengths	88.895, 46.870, 105.293
Unit cell angles	90.00, 105.61, 90.00

Refinement procedure

Resolution	38.160 - 1.837
R-factor	0.1988
Rwork	0.197
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ebj
RMSD bond length	0.008
RMSD bond angle	0.941
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]	42.810	1.880
High resolution limit [Å]	1.800	1.840
Rmerge	0.068	0.215
Rmeas	0.080	0.261
Rpim	0.041	0.145
Number of reflections	36038	2028
<I/σ(I)>	13.2	4.6
Completeness [%]	98.0	88.8
Redundancy	3.7	2.8
CC(1/2)	0.996	0.936

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