6A99

Crystal structure of a Stig cyclases Fisc from Fischerella sp. TAU in complex with (3Z)-3-(1-methyl-2-pyrrolidinylidene)-3H-indole

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 21 21 21
Unit cell lengths	70.454, 82.398, 136.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.940 - 2.290
R-factor	0.19005
Rwork	0.187
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yvk
RMSD bond length	0.011
RMSD bond angle	1.467
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	2.400
High resolution limit [Å]	2.290	4.990	2.320
Rmerge	0.065	0.049	0.422
Rmeas	0.074	0.057	0.487
Rpim	0.035	0.027	0.241
Total number of observations	147545
Number of reflections	36512	3683	3354
<I/σ(I)>	12.5
Completeness [%]	99.8	99.6	98.3
Redundancy	4.3	4	3.9
CC(1/2)		0.993	0.859

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