7AT2

Crystal structure of inactive EstD11 S144A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.072
Spacegroup name	P 21 21 21
Unit cell lengths	48.190, 80.137, 144.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.770 - 1.440
R-factor	0.1764
Rwork	0.176
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xvc
RMSD bond length	0.006
RMSD bond angle	1.325
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.310	1.460
High resolution limit [Å]	1.440	1.440
Rmerge	0.082	0.703
Rpim	0.037	0.325
Number of reflections	101766	5003
<I/σ(I)>	12.2	2.5
Completeness [%]	99.4	99.9
Redundancy	5.7	5.6
CC(1/2)	0.998	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	3.2M Sodium formate + 0.1M citrate pH 5