5ZFJ

Crystal structure of a cyclase Filc from Fischerella sp. in complex with 4-(1H-Indol-3-yl)butan-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-04
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	88.203, 255.055, 36.183
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.660 - 1.860
R-factor	0.17102
Rwork	0.169
R-free	0.20050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yvk
RMSD bond length	0.009
RMSD bond angle	1.508
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.950
High resolution limit [Å]	1.860	4.050	1.860
Rmerge	0.079	0.032	0.479
Rmeas	0.085	0.035	0.525
Rpim	0.031	0.013	0.208
Total number of observations	513137
Number of reflections	69836	7176	6605
<I/σ(I)>	6.8
Completeness [%]	99.7	99.1	99.2
Redundancy	7.6	7.4	6.3
CC(1/2)		0.999	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	1.0M sodium citrate, 0.1M Imidazole pH 8.0