4PU9

E. coli GyrB 43-kDa N-terminal fragment in complex with ADP-BeF3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-20
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97932
Spacegroup name	C 2 2 21
Unit cell lengths	88.083, 143.245, 79.895
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.080 - 2.400
R-factor	0.2217
Rwork	0.219
R-free	0.27330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ei1
RMSD bond length	0.016
RMSD bond angle	1.961
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.920	79.920	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.076	0.023	0.385
Rpim		0.010	0.154
Total number of observations		2743	14851
Number of reflections	20138
<I/σ(I)>	16.6	44.2	4.9
Completeness [%]	99.7	99.1	99.6
Redundancy	6.9	6.3	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.2M NaF, 0.1M Bis-Tris propane pH 6.5 and 20%(w/v) PEG3350, vapor diffusion, sitting drop, temperature 293.15K