4M7T

Crystal structure of BtrN in complex with AdoMet and 2-DOIA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12
Detector	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	44.664, 55.175, 116.853
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.115 - 1.560
R-factor	0.1651
Rwork	0.164
R-free	0.18250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.227
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.620
High resolution limit [Å]	1.560	3.360	1.560
Rmerge	0.127	0.078	0.474
Number of reflections	40313
<I/σ(I)>	5.1
Completeness [%]	96.0	98.1	76
Redundancy	4.4	4.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298	30 mM citric acid / 70 mM Bis-TRIS propane pH 7.6 and 25-31% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 298K