5WDG

Acetolactate Synthase from Klebsiella pneumoniae in Complex with a Reaction Intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03320
Spacegroup name	I 1 2 1
Unit cell lengths	85.470, 134.410, 110.745
Unit cell angles	90.00, 95.45, 90.00

Refinement procedure

Resolution	55.122 - 2.120
R-factor	0.2065
Rwork	0.204
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ozh
RMSD bond length	0.002
RMSD bond angle	0.612
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.240	85.240	2.160
High resolution limit [Å]	2.120	10.150	2.120
Rmerge	0.129	0.047	1.124
Rmeas	0.153	0.057	1.340
Rpim	0.082	0.031	0.723
Total number of observations	238251
Number of reflections	70789
<I/σ(I)>	6.5
Completeness [%]	99.9	97.8	99.7
Redundancy	3.4	3.3	3.3
CC(1/2)	0.988	0.994	0.189

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1 M NaHEPES, 5-10% PEG8000, and 3-12% ethylene glycol