6IGQ

Crystal structure of inactive state of S9 peptidase from Deinococcus radiodurans R1 (PMSF treated)

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	2015-10-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97947
Spacegroup name	P 21 21 21
Unit cell lengths	119.658, 129.989, 194.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.872 - 2.300
R-factor	0.1935
Rwork	0.192
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yzm
RMSD bond length	0.006
RMSD bond angle	0.810
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]	39.890	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.157	0.997
Rmeas	0.169	1.072
Rpim	0.062	0.391
Number of reflections	134697	6616
<I/σ(I)>	12	2.2
Completeness [%]	100.0	100
Redundancy	7.4	7.4
CC(1/2)	0.997	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.31	294	0.17M ammonium sulphate, 25.5% PEG 4000, 15% glycerol