7KZ6

Crystal structure of KabA from Bacillus cereus UW85 with bound cofactor PMP

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	2017-06-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.814
Spacegroup name	P 1
Unit cell lengths	66.530, 66.640, 112.220
Unit cell angles	77.42, 81.06, 88.34

Refinement procedure

Resolution	46.876 - 1.650
R-factor	0.1694
Rwork	0.168
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kz3
RMSD bond length	0.013
RMSD bond angle	1.275
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]	46.880	1.709
High resolution limit [Å]	1.650	1.650
Rmerge	0.036	0.340
Rmeas	0.047	0.449
Rpim	0.030	0.290
Number of reflections	213145	21216
<I/σ(I)>	12.87
Completeness [%]	95.3	94.74
Redundancy	2.1	2.2
CC(1/2)	0.998	0.801

Crystallization Conditions

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