7ATQ

Structure of EstD11 in complex with cyclohexane carboxylic acid

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	2020-07-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	47.848, 80.220, 144.582
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.470 - 1.590
R-factor	0.174
Rwork	0.173
R-free	0.19130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7at0
RMSD bond length	0.007
RMSD bond angle	1.448
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]	48.190	1.620
High resolution limit [Å]	1.590	1.590
Rmerge	0.106	1.286
Rpim	0.049	0.591
Number of reflections	75769	3688
<I/σ(I)>	10.7	1.4
Completeness [%]	100.0	100
Redundancy	5.6
CC(1/2)	0.998	0.541

Crystallization Conditions

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