6PA6

ECAII(T89V,K162T) MUTANT IN COMPLEX WITH L-ASN AT PH 8.3 in space group C2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-15
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	151.220, 62.397, 140.875
Unit cell angles	90.00, 117.71, 90.00

Refinement procedure

Resolution	40.000 - 2.120
R-factor	0.1652
Rwork	0.163
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.932
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.160
High resolution limit [Å]	2.120	5.750	2.120
Rmerge	0.071	0.030	0.425
Rmeas	0.086	0.035	0.511
Rpim	0.047	0.019	0.281
Total number of observations	203403
Number of reflections	65535	3413	3149
<I/σ(I)>	8.1
Completeness [%]	98.4	98.3	93.7
Redundancy	3.1	3.3	3.1
CC(1/2)		0.998	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	298	Crystals grown from 0.17 M NH4-citrate, pH 7.0, 17-18% PEG3350 and then soaked for 1 min in 0.1 M Tris, pH 8.3, 19-20% PEG3350 with 5 mM L-Asn