4TOF

1.65A resolution structure of BfrB (C89S, K96C) crystal form 1 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	2012-10-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 63 2 2
Unit cell lengths	158.568, 158.568, 152.381
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.095 - 1.650
R-factor	0.146
Rwork	0.145
R-free	0.16210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.008
RMSD bond angle	1.107
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.130	49.130	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.172	0.105	1.834
Rpim	0.039	0.025	0.412
Total number of observations	2688900	17515	134460
Number of reflections	134788
<I/σ(I)>	12.3	29.1	2.3
Completeness [%]	100.0	99.4	99.9
Redundancy	19.9	17.9	20.3
CC(1/2)	0.997	0.988	0.783

Crystallization Conditions

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