6KJE

lovastatin esterase PcEST in complex with monacolin J

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	88.786, 92.159, 142.227
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.173 - 2.484
R-factor	0.1815
Rwork	0.179
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kjc
RMSD bond length	0.006
RMSD bond angle	0.776
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	2.540
High resolution limit [Å]	2.484	6.780	2.500
Rmerge	0.128	0.042	0.525
Rmeas	0.138	0.045	0.570
Rpim	0.052	0.017	0.219
Number of reflections	41619	2245	2038
<I/σ(I)>	6.4
Completeness [%]	99.9	98.9	100
Redundancy	7	6.8	6.7
CC(1/2)		0.999	0.902

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