3NK5

Crystal structure of AqpZ mutant F43W

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	103
Detector technology	CCD
Collection date	2006-10-15
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97949
Spacegroup name	P 4
Unit cell lengths	92.424, 92.424, 78.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 2.400
R-factor	0.1831
Rwork	0.181
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	209F
RMSD bond length	0.020
RMSD bond angle	1.712
Data reduction software	ELVES
Data scaling software	SCALA (3.2.21)
Phasing software	PHASER (1.3.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.450	19.992	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge	0.074	0.025	0.699
Total number of observations		3104	9589
Number of reflections	24848
<I/σ(I)>	15.4	20.2	1.1
Completeness [%]	95.4	94.3	86.6
Redundancy	3.2	3.8	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	25-30% PEG2000,100mM sodium cacodylate, 50-100mM MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K