4UPD

Open conformation of O. piceae sterol esterase mutant I544W

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS 6M
Spacegroup name	I 41
Unit cell lengths	164.860, 164.860, 94.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.287 - 2.400
R-factor	0.1988
Rwork	0.196
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4be9
RMSD bond length	0.010
RMSD bond angle	1.480
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.290	2.480
High resolution limit [Å]	2.400	2.400
Rmerge	0.110	0.970
Number of reflections	49299
<I/σ(I)>	12.5	1.9
Completeness [%]	99.7	97.6
Redundancy	6.8	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				0.2 M SODIUM NITRATE, 0.1 M BIS-TRIS PROPANE PH 7.5, 20% PEG 3350