5YZO

Crystal structure of S9 peptidase mutant (S514A) from Deinococcus 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	CCD
Collection date	2016-05-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97947
Spacegroup name	P 1 21 1
Unit cell lengths	77.195, 190.015, 119.548
Unit cell angles	90.00, 108.46, 90.00

Refinement procedure

Resolution	37.798 - 1.700
R-factor	0.1696
Rwork	0.168
R-free	0.19410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yzn
RMSD bond length	0.007
RMSD bond angle	0.892
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.900	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.074	0.914
Rmeas	0.081	1.004
Rpim	0.032	0.409
Number of reflections	356745	17647
<I/σ(I)>	16.4	2
Completeness [%]	99.9	99.9
Redundancy	6.2	5.9
CC(1/2)	0.999	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.3	294	40mM potassium phosphate, 20% PEG 8000, 20% glycerol