6IKG

Crystal structure of substrate-bound S9 peptidase (S514A mutant) 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	IMAGE PLATE
Collection date	2018-02-03
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	71.649, 214.636, 92.022
Unit cell angles	90.00, 102.98, 90.00

Refinement procedure

Resolution	46.978 - 2.300
R-factor	0.2088
Rwork	0.207
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yzo
RMSD bond length	0.003
RMSD bond angle	0.645
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.980	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.126	0.969
Rmeas	0.142	1.094
Rpim	0.065	0.504
Number of reflections	119554	5872
<I/σ(I)>	11.4	2
Completeness [%]	99.9	99.9
Redundancy	4.6	4.6
CC(1/2)	0.990	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.4	294	40mM potassium phosphate 30 PEG8000, 20% glycerol