5D6R

Acetolactate Synthase from Klebsiella pneumoniae in Complex with Mechanism-Based Inhibitor

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	85.120, 133.350, 110.624
Unit cell angles	90.00, 95.40, 90.00

Refinement procedure

Resolution	55.066 - 2.276
R-factor	0.2018
Rwork	0.201
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ozf
RMSD bond length	0.003
RMSD bond angle	0.682
Data reduction software	MOSFLM
Data scaling software	Aimless (0.2.7)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.070	55.070	2.340
High resolution limit [Å]	2.276	9.660	2.276
Rmerge	0.111	0.021	0.976
Rpim	0.070	0.013	0.626
Total number of observations	196557	2611	15651
Number of reflections	56232
<I/σ(I)>	8.5	29	1.4
Completeness [%]	100.0	98.6	99.8
Redundancy	3.5	3.4	3.4
CC(1/2)	0.995	0.999	0.345

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	100 mM Sodium HEPES, 5-10% PEG 8000, 3-12% Ethylene glycol