5DVA

Fragments bound to the OXA-48 beta-lactamase: Compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-25
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	91.037, 109.660, 124.241
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.946 - 2.500
R-factor	0.234174451067
Rwork	0.232
R-free	0.28663
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
RMSD bond length	0.002
RMSD bond angle	0.453
Data reduction software	XDS (20141118)
Data scaling software	Aimless (0.5.23)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (dev_2328)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.500	2.589
High resolution limit [Å]	2.500	2.500
Rmerge		0.299
Number of reflections	43599
<I/σ(I)>	4	1.8
Completeness [%]	99.0	100
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1M HEPES pH 7.5 8-12% PEG8000 4% 1-butanol