5DZS

1.5 Angstrom Crystal Structure of Shikimate Dehydrogenase 1 from Peptoclostridium difficile.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1
Unit cell lengths	41.221, 47.053, 74.736
Unit cell angles	77.98, 76.44, 89.09

Refinement procedure

Resolution	29.700 - 1.500
R-factor	0.16451
Rwork	0.163
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fbt
RMSD bond length	0.009
RMSD bond angle	1.373
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MrBUMP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.038	0.454
Number of reflections	82004
<I/σ(I)>	29	3.1
Completeness [%]	96.1	94.5
Redundancy	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	Protein: 10.6 mg/ml, 0.01M Tris-HCL (pH 8.3); Screen: Classics II (F3), 0.064M Sodium citrate (pH 7.0), 0.1M HEPES (pH 7.0), 10% (w/v) PEG 5000 MME; Cryo: 1:1 (v/v), 50% Sucrose : screen solution.