3FPE

Crystal Structure of MtNAS in complex with thermonicotianamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-19
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97920
Spacegroup name	P 21 21 21
Unit cell lengths	64.410, 68.280, 147.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.560 - 1.700
R-factor	0.2
Rwork	0.198
R-free	0.23300
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.409
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.677	44.680	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.091	0.051	0.337
Total number of observations		9392	50200
Number of reflections	71075
<I/σ(I)>	5.43	12.4	1.9
Completeness [%]	98.5	88.4	99.9
Redundancy	4.8	4.3	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	22% PEG 3350, 400mM NaBr, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	22% PEG 3350, 400mM NaBr, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K