6A4S

Crystal structure of peptidase E with ordered active site loop from Salmonella enterica

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	2018-06-06
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	67.452, 42.933, 89.149
Unit cell angles	90.00, 106.39, 90.00

Refinement procedure

Resolution	41.461 - 1.900
R-factor	0.1834
Rwork	0.182
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fy2
RMSD bond length	0.007
RMSD bond angle	0.874
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]	45.770	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.053	0.388
Rmeas	0.064	0.465
Rpim	0.035	0.254
Number of reflections	38789	2495
<I/σ(I)>	16.9	3.2
Completeness [%]	99.4	99.3
Redundancy	3.2	3.1
CC(1/2)	0.998	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	294	0.1 M Bis-tris pH6.5, 0.2 M Sodium Chloride, 25 % PEG 3350