4WRR

A putative diacylglycerol kinase from Bacillus anthracis str. Sterne

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	64.099, 138.486, 78.338
Unit cell angles	90.00, 111.48, 90.00

Refinement procedure

Resolution	27.000 - 2.160
R-factor	0.2037
Rwork	0.202
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t5p
RMSD bond length	0.012
RMSD bond angle	1.462
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.000	27.000	2.200
High resolution limit [Å]	2.160	5.840	2.160
Rmerge	0.088	0.035	0.564
Rmeas	0.101	0.040	0.650
Rpim	0.049	0.019	0.319
Total number of observations	272427
Number of reflections	67013
<I/σ(I)>	6.8
Completeness [%]	97.8	99.9	92.8
Redundancy	4.1	4.2	3.8
CC(1/2)		0.997	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2M sodium tartrate, 20% PEG3350 in Drop, 1.15M Sodium Chloride in Well