3FPG

Crystal Structure of E81Q mutant of MtNAS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-02
Detector	ADSC QUANTUM 4
Wavelength(s)	0.96850
Spacegroup name	P 21 21 21
Unit cell lengths	63.696, 67.498, 147.652
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.390 - 2.000
R-factor	0.196
Rwork	0.193
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fpe
RMSD bond length	0.020
RMSD bond angle	1.692
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]	67.574	67.570	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.127	0.062	0.554
Total number of observations		5570	26661
Number of reflections	36210
<I/σ(I)>	4.574	9.4	1.3
Completeness [%]	83.9	73.8	87
Redundancy	5	5.2	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	294	20% PEG 3350, 200mM NaK Tartrate, 100mM BisTrisPropane, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K