5HMC

Crystal structure of S. sahachiroi AziG complexed with 5-methyl naphthoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	I 41 2 2
Unit cell lengths	67.771, 67.771, 140.278
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.023 - 2.200
R-factor	0.1861
Rwork	0.184
R-free	0.21920
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	D_1000217232
RMSD bond length	0.006
RMSD bond angle	0.784
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.140	70.140	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge	0.056	0.017	1.116
Rpim	0.023
Total number of observations	85401
Number of reflections	12265
<I/σ(I)>	20.9	80.2	1.3
Completeness [%]	99.4	99.3	96.6
Redundancy	7	6.2	6.2
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	1.25 M ammonium sulfate and 0.1 M cacodylate pH 6.0