6KJF

lovastatin esterase PcEST in complex with simvastatin

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	88.725, 91.957, 142.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.153 - 2.400
R-factor	0.1799
Rwork	0.178
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kjc
RMSD bond length	0.010
RMSD bond angle	1.145
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]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.077	0.038	0.314
Total number of observations	292393
Number of reflections	45464	2466	2163
<I/σ(I)>	9.2
Completeness [%]	98.1	97.8	96.2
Redundancy	6.4	6.8	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	200 mM calcium acetate, 100 mM sodium cacodylate trihydrate pH 6.5, and 18% (w/v) PEG8000