8C3W

Crystal structure of a computationally designed heme binding protein, dnHEM1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	51.752, 65.159, 70.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.660 - 1.600
R-factor	0.1835
Rwork	0.183
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yxx
RMSD bond length	0.011
RMSD bond angle	1.141
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.660	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.056	1.036
Number of reflections	31364	2878
<I/σ(I)>	22.91	1.33
Completeness [%]	98.0	92.02
Redundancy	13.4	11.7
CC(1/2)	1.000	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1M HEPES pH 7.7, 70% (4S)-2-methyl-2,4-pentanediol