6P3C

E. coli fumarase mutant - T187A

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	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	C 2 2 21
Unit cell lengths	104.065, 218.448, 86.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.501 - 1.459
R-factor	0.1634
Rwork	0.162
R-free	0.18210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nzc
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.511
High resolution limit [Å]	1.459	1.459
Rmerge	0.082	0.996
Rmeas	0.085	1.033
Rpim	0.023	0.271
Number of reflections	170661	16898
<I/σ(I)>	17.8	2.4
Completeness [%]	100.0	99.99
Redundancy	14.3	14.4
CC(1/2)	0.999	0.861

Crystallization Conditions

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