6TCB

Crystal structure of protein PA2723 from Pseudomonas aeruginosa PAO1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	33.004, 33.028, 41.338
Unit cell angles	93.92, 103.17, 118.33

Refinement procedure

Resolution	39.390 - 1.350
R-factor	0.1507
Rwork	0.150
R-free	0.16460
Structure solution method	AB INITIO PHASING
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	Arcimboldo
Refinement software	PHENIX (1.17rc1_3603)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.390	39.390	1.370
High resolution limit [Å]	1.350	7.390	1.350
Rmerge	0.037	0.021	0.832
Rmeas	0.044	0.025	1.001
Rpim	0.023	0.012	0.549
Total number of observations	105451	733	4731
Number of reflections	30273	193	1508
<I/σ(I)>	17.7	48.4	1.7
Completeness [%]	94.0	97.5	91.7
Redundancy	3.5	3.8	3.1
CC(1/2)	0.999	1.000	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir solution: 1:10 dilution of 0.2% (w/v) caffeine, cytosine, nicotinamide, gallic acid, tetrasodium pyrophosphate and 0.02 M HEPES pH 6.8 in 19% (w/v) PEG3350 and 0.3 M CaCl2