6KJC

lovastatin esterase PcEST, wild type

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 65 2 2
Unit cell lengths	129.576, 129.576, 272.664
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.258 - 2.297
R-factor	0.2221
Rwork	0.221
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lcl
RMSD bond length	0.009
RMSD bond angle	1.191
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	2.380
High resolution limit [Å]	2.297	4.950	2.300
Rmerge	0.089	0.048	0.511
Rmeas	0.093	0.050	0.556
Rpim	0.025	0.012	0.213
Number of reflections	60901	6533	5948
<I/σ(I)>	10.4
Completeness [%]	99.8	99.6	99.7
Redundancy	11.6	17.3	6.3
CC(1/2)		1.000	0.100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	4M sodium formate