4ZN6

X-ray Crystal Structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (IspC) from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-21
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	54.270, 65.430, 121.680
Unit cell angles	90.00, 92.09, 90.00

Refinement procedure

Resolution	41.755 - 2.050
R-factor	0.1733
Rwork	0.172
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3anm
RMSD bond length	0.004
RMSD bond angle	0.804
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.096	0.029	0.506
Rmeas	0.112	0.035	0.590
Total number of observations	197745
Number of reflections	53531	633	3936
<I/σ(I)>	10.23	21.54	3.02
Completeness [%]	99.6	97.5	99.6
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	289	MCSG1 screen C8: 0.2 M ammonium sulfate, 0.1 M sodium citrate:HCl pH 5.60, 25% PEG 4000
2