3UWM

Ec_IspH in complex with 4-oxobutyl diphosphate (1302)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	70.660, 80.700, 111.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.18875
Rwork	0.185
R-free	0.26831
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ke8
RMSD bond length	0.021
RMSD bond angle	2.084
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.5.0072)
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.096	0.371
Number of reflections	59603
<I/σ(I)>	10.9	4.2
Completeness [%]	99.4	97.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M BIS-TRIS, 0.2 M ammonia sulfate, 25% PEG3350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K