5V01

Crystal structure of the competence damage-inducible protein A (ComA) from Klebsiella pneumoniae subsp. pneumoniae MGH 78578

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.07822
Spacegroup name	P 1 21 1
Unit cell lengths	38.452, 90.433, 44.126
Unit cell angles	90.00, 103.75, 90.00

Refinement procedure

Resolution	45.220 - 1.300
R-factor	0.12553
Rwork	0.124
R-free	0.16073
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a9s
RMSD bond length	0.012
RMSD bond angle	1.450
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.310
High resolution limit [Å]	1.300	1.300
Rmerge	0.062	0.876
Rpim	0.025	0.447
Number of reflections	70520	1759
<I/σ(I)>	29.1	1.9
Completeness [%]	97.7	99.3
Redundancy	6.3	4.5
CC(1/2)	1.000	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	293	0.2 M NaCl, 0.1 M Ph-Citrate pH4.2, 20% PEG8K