4TOG

1.80A resolution structure of BfrB (C89S, K96C) crystal form 2 from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 63 2 2
Unit cell lengths	155.134, 155.134, 155.177
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.272 - 1.800
R-factor	0.1546
Rwork	0.153
R-free	0.17780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.010
RMSD bond angle	0.996
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1701))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.270	48.270	1.830
High resolution limit [Å]	1.800	9.860	1.800
Rmerge	0.106	0.036	1.600
Rpim	0.024	0.009	0.372
Total number of observations	2015697	12877	95322
Number of reflections	101666
<I/σ(I)>	20.8	68.4	2.3
Completeness [%]	100.0	99.1	100
Redundancy	19.8	17.3	19.2
CC(1/2)	1.000	1.000	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293	35% (v/v) MPD, 0.1M MES, 0.2M Lithium Sulfate