5DTT

Fragments bound to the OXA-48 beta-lactamase: Compound 3

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	2015-04-15
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	88.371, 107.622, 124.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.961 - 2.100
R-factor	0.203233976136
Rwork	0.201
R-free	0.24618
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
RMSD bond length	0.002
RMSD bond angle	0.495
Data reduction software	XDS (20141118)
Data scaling software	Aimless
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (dev_2328)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.960	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.161	0.795
Number of reflections	69611
<I/σ(I)>	6.35	1.54
Completeness [%]	99.0	100
Redundancy	3.7	3.8

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