3DOO

Crystal structure of shikimate dehydrogenase from Staphylococcus epidermidis complexed with shikimate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-03-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	45.189, 52.529, 56.777
Unit cell angles	90.00, 96.14, 90.00

Refinement procedure

Resolution	15.000 - 2.200
R-factor	0.192
Rwork	0.188
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3don
RMSD bond length	0.025
RMSD bond angle	2.082
Data scaling software	d*TREK (7.1SSI)
Phasing software	CNS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.230	28.230	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.122	0.046	0.380
Total number of observations		5155	4674
Number of reflections	13476
<I/σ(I)>	5.2	14.2	1.9
Completeness [%]	99.2	95	99.6
Redundancy	3.52	3.29	3.45

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1M Sodium Cacodylate pH 6.5, 23% PEG 8000, 0.2M Ammonium Sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 277K