7KZ3

Crystal structure of KabA from Bacillus cereus UW85 in complex with the internal aldimine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.814
Spacegroup name	P 1
Unit cell lengths	66.460, 66.680, 111.830
Unit cell angles	81.08, 77.41, 88.05

Refinement procedure

Resolution	46.244 - 1.550
R-factor	0.1512
Rwork	0.150
R-free	0.18090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k2b
RMSD bond length	0.019
RMSD bond angle	1.690
Data reduction software	AutoProcess
Data scaling software	AutoProcess
Phasing software	MOLREP
Refinement software	PHENIX (dev_2398)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.244	1.605
High resolution limit [Å]	1.550	1.550
Rmerge	0.030	0.287
Rmeas	0.041
Rpim	0.027	0.261
Number of reflections	251426	25082
<I/σ(I)>	16.29	2.87
Completeness [%]	93.6	93.68
Redundancy	2.2	2.2
CC(1/2)	0.999	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	PEG 4000, Sodium Chloride