2QPQ

Structure of Bug27 from Bordetella pertussis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Wavelength(s)	0.933
Spacegroup name	P 1 21 1
Unit cell lengths	72.390, 82.310, 87.470
Unit cell angles	90.00, 95.35, 90.00

Refinement procedure

Resolution	6.560 - 1.920
R-factor	0.19446
Rwork	0.191
R-free	0.25248
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	2.004
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHARP
Refinement software	REFMAC (5.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	6.560	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	78417
<I/σ(I)>	0.1484	4.64
Completeness [%]	97.3	99.8
Redundancy	3.89	3.87

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	277	0.1 M Na-citrate, 25% (w/v) PEG 2000, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	5.2	277	0.1 M Na-citrate, 25% (w/v) PEG 2000, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K