7NB5

Structure of EstD11 S144A in complex with naproxen p-nitrophenol ester

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	2020-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	47.999, 89.705, 125.762
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.360 - 2.130
R-factor	0.17027
Rwork	0.167
R-free	0.22773
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7at0
RMSD bond length	0.008
RMSD bond angle	1.237
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]	44.840	2.190
High resolution limit [Å]	2.130	2.130
Rmerge	0.067	0.231
Rpim	0.027	0.090
Number of reflections	15581	1265
<I/σ(I)>	18.2	8.2
Completeness [%]	99.9	100
Redundancy	6.7
CC(1/2)	0.998	0.989

Crystallization Conditions

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