6KJD

lovastatin esterase PcEST inactive mutant S57A in complex with lovastatin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-19
Detector	MAR CCD 165 mm
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	87.909, 91.016, 139.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.649 - 2.299
R-factor	0.1697
Rwork	0.168
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kjc
RMSD bond length	0.008
RMSD bond angle	1.050
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.340
High resolution limit [Å]	2.299	6.230	2.300
Rmerge	0.117	0.038	0.507
Number of reflections	50590	2742	2470
<I/σ(I)>	5.1
Completeness [%]	100.0	100	99.7
Redundancy	6.8	6.8	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	200 mM calcium acetate, 100 mM Tris-HCl (pH 7.0) and 20% (w/v) PEG3000