6PA8

ECAII(T89V,K162T) MUTANT IN COMPLEX WITH L-ASN AT PH 7.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-12
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	151.793, 62.746, 140.966
Unit cell angles	90.00, 117.71, 90.00

Refinement procedure

Resolution	40.000 - 1.900
R-factor	0.1489
Rwork	0.146
R-free	0.19410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.852
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.930
High resolution limit [Å]	1.900	5.150	1.900
Rmerge	0.044	0.016	0.425
Rmeas	0.053	0.019	0.548
Rpim	0.029	0.010	0.341
Total number of observations	262551
Number of reflections	88385	4768	3598
<I/σ(I)>	13.6
Completeness [%]	95.3	99.3	78.5
Redundancy	3	3.5	2
CC(1/2)		0.999	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	Crystals were grown from 0.17 M NH4-citrate, pH 7.0, 17-18% PEG3350, then soaked in equivalent solution containing L-Asn at concentration 0.5 mM