8ZXQ

Crystal structure of Ssr1698 in complex with heme b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	58.898, 92.348, 34.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.280 - 1.510
R-factor	0.1763
Rwork	0.174
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.986
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge		1.353
Rpim		0.393
Number of reflections	14985	1485
<I/σ(I)>	50.9
Completeness [%]	99.8	99.7
Redundancy	12.3	12.2
CC(1/2)	0.994	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	HEPES, Sodium citrate tribasic dihydrate