4NEL

Crystal structure of a putative transcriptional regulator from Saccharomonospora viridis in complex with N,N-dimethylmethanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	41.864, 109.240, 73.878
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.860 - 2.050
R-factor	0.18801
Rwork	0.185
R-free	0.25908
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwa
RMSD bond length	0.014
RMSD bond angle	1.624
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.062	0.464
Number of reflections	11143
<I/σ(I)>	27.3	4.2
Completeness [%]	99.7	100
Redundancy	7.2	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	protein at 1.2 mg/mL in 10 mM Tris-HCl pH 8.3, 500 mM NaCl, 5 mM BME, 5 mM N,N-dimethylmethanamine, crystallization: The Classics II F12: 0.2 M NaCl, 0.1 M HEPES pH 7.5 25%(w/v) PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K