3LA3

Crystal structure of NtcA in complex with 2,2-difluoropentanedioic acid

Experimental procedure

Experimental method	MAD
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-12-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418, 0.9792, 0.9795, 0.9700
Spacegroup name	P 21 21 21
Unit cell lengths	68.030, 70.080, 149.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.450 - 2.400
R-factor	0.21328
Rwork	0.211
R-free	0.25267
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.302
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXD
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	149.070	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.041	0.342
Number of reflections	27164
<I/σ(I)>	18.4	3.1
Completeness [%]	94.7	88.3
Redundancy	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	289	0.05M (NH4)2SO4, 25% pentaerythritol ethoxylate (3/4, EO/OH), pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 289K