5QAM

OXA-48 IN COMPLEX WITH COMPOUND 17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	90.730, 109.051, 124.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.740 - 1.870
Rwork	0.178
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.005
RMSD bond angle	0.699
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]	43.740	1.940
High resolution limit [Å]	1.870	1.870
Rmerge	0.109	0.865
Rmeas	0.120	0.940
Number of reflections		67846
<I/σ(I)>	13.82	2.37
Completeness [%]	99.5
Redundancy	6.7	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES pH 7.5, 8-11% PEG 8000 and 4-8% 1-butanol