8Z15

Crystal structure of DiatB-NADP-6-DMAIAOx complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 61 2 2
Unit cell lengths	66.623, 66.623, 374.184
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.370 - 2.552
R-factor	0.2673
Rwork	0.264
R-free	0.29340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.055
RMSD bond angle	4.607
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.360	2.690
High resolution limit [Å]	2.550	2.550
Rmerge	0.239	1.953
Rmeas	0.243	1.980
Rpim	0.041	0.326
Number of reflections	17299	2415
<I/σ(I)>	16	2.3
Completeness [%]	100.0	100
Redundancy	35	36.3
CC(1/2)	0.999	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	30% (w/v) PEG 4000, 0.1M Tris base/Hydrochloric acid pH8.5, 0.2M Lithium sulfate