6OS7

E. coli fumarase mutant - R126A

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	2019-03-24
Detector	RAYONIX MX300HE
Wavelength(s)	0.9786
Spacegroup name	C 2 2 21
Unit cell lengths	103.521, 217.598, 86.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.740 - 1.360
R-factor	0.146
Rwork	0.145
R-free	0.16930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nz9
RMSD bond length	0.006
RMSD bond angle	0.837
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	108.799	1.384
High resolution limit [Å]	1.360	1.361
Rmerge	0.116	1.470
Rpim	0.032	0.401
Number of reflections	207186	10280
<I/σ(I)>	13
Completeness [%]	100.0	100
Redundancy	14.4	14.6
CC(1/2)	0.998	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	298	PEG 3350, sodium citrate