7AT4

Structure of EstD11 in complex with 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	2020-05-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	48.172, 90.604, 126.251
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.048 - 1.700
Rwork	0.156
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7at0
RMSD bond length	0.011
RMSD bond angle	1.712
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.300	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.109	0.950
Rpim	0.031	0.277
Number of reflections	30890	1652
<I/σ(I)>	18.9	3.1
Completeness [%]	100.0	100
Redundancy	13.2	12.6
CC(1/2)	0.999	0.910

Crystallization Conditions

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