5DUL

1-deoxy-D-xylulose 5-phosphate reductoisomerase from Yersinia pestis in complex with NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 32
Unit cell lengths	121.306, 121.306, 86.827
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.020 - 2.600
R-factor	0.1959
Rwork	0.194
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iie
RMSD bond length	0.011
RMSD bond angle	1.516
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.100	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.111	0.065	0.738
Rmeas	0.123	0.075	0.832
Rpim	0.054	0.036	0.379
Total number of observations	230854
Number of reflections	43562
<I/σ(I)>	10.2		2
Completeness [%]	99.6	96.2	98.8
Redundancy	5.3	4.3	4.6
CC(1/2)		0.992	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.2 M sodium chloride, 0.1 M HEPES buffer, 25% PEG 3350, 10 mM NADPH