5QAH

OXA-48 IN COMPLEX WITH COMPOUND 9b

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	2016-01-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	89.908, 108.889, 124.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.630 - 1.950
Rwork	0.174
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 5dtk
RMSD bond length	0.004
RMSD bond angle	0.618
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]	43.630	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.100	0.601
Rmeas	0.110	0.680
Number of reflections		40881
<I/σ(I)>	11.23	2.34
Completeness [%]	99.5
Redundancy	4.5	4.6

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