6NX6

ECAII(D90T,K162T) MUTANT IN COMPLEX WITH CITRATE AT PH 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	298
Detector technology	PIXEL
Collection date	2018-06-10
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	126.166, 126.166, 89.197
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.150
R-factor	0.1294
Rwork	0.127
R-free	0.16930
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.020
RMSD bond angle	2.002
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	REFMAC (5.8.0158)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.108	0.024	0.686
Rmeas	0.125	0.027	0.823
Rpim	0.059	0.012	0.442
Total number of observations	180060
Number of reflections	43555	2054	2230
<I/σ(I)>	8.8
Completeness [%]	97.1	85.5	99.8
Redundancy	4.1	4.7	3.4
CC(1/2)		0.999	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Protein, at the concentration 15 mg/ml in 50 mM HEPES buffer pH 7 and 150 mM sodium chloride was mixed with equivolume solution of precipitant that contained, 17% (w/v) PEG3350, 0.17 M ammonium citrate pH 5.0, and 20 mM L-Asn. Resulting droplets were equilibrated against the precipitant. For the data collection, crystal was mounted in a quartz capillary