5J8X

CRYSTAL STRUCTURE OF E. COLI PBP5 WITH 2C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0000
Spacegroup name	P 2 21 21
Unit cell lengths	50.223, 61.606, 138.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.497 - 2.530
R-factor	0.2033
Rwork	0.200
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nzo
RMSD bond length	0.003
RMSD bond angle	0.555
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.497	28.497	2.680
High resolution limit [Å]	2.530	7.350	2.530
Rmerge	0.098	0.038	0.593
Number of reflections	14992
<I/σ(I)>	13.5	28.68	1.79
Completeness [%]	99.5	97.3	97.6
Redundancy	6.4
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Hepes pH 7.5, 10% 2-Propanol, 20% PEG 4000