7U1B

Crystal structure of EstG in complex with tantalum cluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	OTHER
Temperature [K]	277
Detector technology	PIXEL
Collection date	2021-07-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92009
Spacegroup name	P 41
Unit cell lengths	111.765, 111.765, 57.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.960 - 2.620
R-factor	0.1919
Rwork	0.190
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ci8
RMSD bond length	0.009
RMSD bond angle	1.725
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.710	28.710	2.750
High resolution limit [Å]	2.620	8.710	2.620
Rmerge	0.107	0.040	0.760
Rmeas	0.113	0.042	0.811
Rpim	0.037	0.014	0.278
Total number of observations	195511	5436	22742
Number of reflections	21379	625	2741
<I/σ(I)>	16.9	47.2	3.1
Completeness [%]	99.5	97.4	96.9
Redundancy	9.1	8.7	8.3
CC(1/2)	0.998	0.999	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	298	20% PEG500 MME, 10% PEG20000, 0.1 M Tris/Bicine pH 8.5 and 90 mM mixture of sodium nitrate, sodium phosphate dibasic and ammonium sulfate