3FPJ

Crystal Structure of E81Q mutant of MtNAS in complex with S-ADENOSYLMETHIONINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-28
Detector	MARRESEARCH
Wavelength(s)	0.93300
Spacegroup name	P 21 21 21
Unit cell lengths	64.600, 68.980, 147.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.800 - 1.800
R-factor	0.228
Rwork	0.225
R-free	0.28400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fpe
RMSD bond length	0.027
RMSD bond angle	2.506
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.801	29.800	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.077	0.032	0.376
Total number of observations		8597	42893
Number of reflections	61711
<I/σ(I)>	5.95	17.9	1.9
Completeness [%]	99.8	96.5	100
Redundancy	4.7	4.2	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	294	22% PEG 3350, 400mM NaBr, pH 8, vapor diffusion, hanging drop, temperature 294K