6IGP

Crystal structure of S9 peptidase (inactive state)from Deinococcus radiodurans R1 in P212121

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	2015-09-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97947
Spacegroup name	P 21 21 21
Unit cell lengths	119.857, 130.492, 194.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.740 - 2.400
R-factor	0.1866
Rwork	0.185
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yzm
RMSD bond length	0.006
RMSD bond angle	0.877
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]	48.740	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.156	0.865
Rmeas	0.165	0.912
Rpim	0.052	0.288
Number of reflections	119902	5851
<I/σ(I)>	14.9	3
Completeness [%]	100.0	100
Redundancy	10	10
CC(1/2)	0.998	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.31	294	50mM Tris-Cl pH 8.5, 200mM ammonium-citrate, 10mM calcium chloride, 14 % PEG 3350