7ATF

Structure of EstD11 in complex with p-Nitrophenol

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	2019-11-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	48.023, 80.416, 144.772
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.620 - 1.200
R-factor	0.1648
Rwork	0.164
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7at0
RMSD bond length	0.007
RMSD bond angle	1.494
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]	48.260	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.067	1.357
Rpim	0.024	0.490
Number of reflections	175504	8574
<I/σ(I)>	13.3	1.7
Completeness [%]	100.0	100
Redundancy	8.5	8.5
CC(1/2)	0.999	0.646

Crystallization Conditions

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