3HTV

Crystal structure of D-allose kinase (NP_418508.1) from ESCHERICHIA COLI K12 at 1.95 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-27
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97910
Spacegroup name	C 2 2 21
Unit cell lengths	46.716, 101.394, 131.465
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.795 - 1.950
R-factor	0.199
Rwork	0.197
R-free	0.24100
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.778
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.795	65.790	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge	0.062	0.031	0.652
Total number of observations		5137	19164
Number of reflections	20638
<I/σ(I)>	8.496	16.7	1
Completeness [%]	88.7	99.2	100
Redundancy	6.9	6.3	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	10.0000% MPD, 0.1M MES pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K