5FRD

Structure of a thermophilic esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Spacegroup name	P 21 21 21
Unit cell lengths	55.070, 67.200, 140.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.290 - 1.400
R-factor	0.15686
Rwork	0.156
R-free	0.17347
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a8q
RMSD bond length	0.011
RMSD bond angle	1.631
Data reduction software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.300	1.440
High resolution limit [Å]	1.400	1.400
Rmerge	0.040	0.460
Number of reflections	102188
<I/σ(I)>	18.9	2
Completeness [%]	98.9	89.6
Redundancy	5.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1