5ZWR

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	2013-05-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	I 4
Unit cell lengths	122.251, 122.251, 155.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.940 - 1.690
R-factor	0.156
Rwork	0.156
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p6b
RMSD bond length	0.006
RMSD bond angle	0.829
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]	28.940	1.750
High resolution limit [Å]	1.690	1.690
Rmerge	0.052
Number of reflections	127327
<I/σ(I)>	49.85
Completeness [%]	99.7
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	295	containing 1 M sodium citrate and 100 mM sodium acetate pH 4.6