5ZWV

Structural Basis for the Enantioselectivity of Est-Y29 toward (S)-ketoprofen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-23
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	I 4
Unit cell lengths	121.815, 121.815, 155.365
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.285 - 2.099
R-factor	0.1513
Rwork	0.150
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p6b
RMSD bond length	0.007
RMSD bond angle	0.833
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.285	2.174
High resolution limit [Å]	2.099	2.099
Number of reflections	65894
<I/σ(I)>	34.53
Completeness [%]	99.9
Redundancy	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	287	1 M sodium citrate and 100 mM sodium acetate pH 4.6