6A9F

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-05-19
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	39.729, 53.285, 94.882
Unit cell angles	104.56, 91.14, 94.16

Refinement procedure

Resolution	23.920 - 1.700
R-factor	0.18871
Rwork	0.188
R-free	0.21083
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yvk
RMSD bond length	0.010
RMSD bond angle	1.555
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	1.810
High resolution limit [Å]	1.700	3.770	1.700
Rmerge	0.042	0.027	0.534
Rmeas	0.050	0.033	0.640
Rpim	0.028	0.018	0.350
Total number of observations	237170
Number of reflections	80126	7348	7296
<I/σ(I)>	15.6
Completeness [%]	96.6	96.7	95.6
Redundancy	3.2	3.2	3.2
CC(1/2)		0.998	0.879

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