6MP9

X-ray crystal structure of VioC bound to Fe(II), 2-oxo-5-guanidinopentanoic acid, and succinate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	80.676, 66.940, 62.856
Unit cell angles	90.00, 109.12, 90.00

Refinement procedure

Resolution	59.390 - 1.890
R-factor	0.1944
Rwork	0.193
R-free	0.21170
RMSD bond length	0.005
RMSD bond angle	1.036
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.390	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.060	0.029	0.471
Rmeas	0.070	0.034	0.557
Rpim	0.036	0.018	0.293
Total number of observations	91086
Number of reflections	24739	1305	1079
<I/σ(I)>	9.2
Completeness [%]	97.7	99.7	84.1
Redundancy	3.7	3.6	3.4
CC(1/2)		0.998	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	293	succinate, TRIS-HCl