4K28

2.15 Angstrom resolution crystal structure of a shikimate dehydrogenase family protein from Pseudomonas putida KT2440 in complex with NAD+

Replaces:  3TUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-05-18
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	44.437, 76.688, 153.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.220 - 2.150
R-factor	0.1821
Rwork	0.179
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.272
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: dev_237))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.220	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.091	0.626
Number of reflections	29145
<I/σ(I)>	17.5	3.2
Completeness [%]	99.8	99.8
Redundancy	5.8	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	298	0.1M sodium citrate, 0.2M ammonium acetate, 20% PEG 8000 , pH 5.1, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K