7ATD

Structure of inactive EstD11 S144A in complex with methyl-naproxen

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	2017-03-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.072
Spacegroup name	P 21 21 21
Unit cell lengths	47.846, 80.243, 145.146
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.480 - 1.450
R-factor	0.168
Rwork	0.167
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7at0
RMSD bond length	0.008
RMSD bond angle	1.526
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]	48.380	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.142	1.752
Rpim	0.047	0.570
Number of reflections	99895	4827
<I/σ(I)>	8.8	1.2
Completeness [%]	100.0	100
Redundancy	10.2	10.3
CC(1/2)	0.997	0.530

Crystallization Conditions

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