7EMU

Crystal Structure of the HasAp V37G Mutant Capturing Manganese Tetraphenylporphyrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-26
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.037, 62.233, 63.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.800 - 1.350
R-factor	0.1575
Rwork	0.156
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ell
RMSD bond length	0.008
RMSD bond angle	1.433
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.800	39.800	1.370
High resolution limit [Å]	1.350	7.390	1.350
Rmerge	0.045	0.020	2.189
Rmeas	0.047	0.021	2.268
Rpim	0.012	0.006	0.591
Number of reflections	45004	301	2166
<I/σ(I)>	27.8
Completeness [%]	99.9	91.6	100
Redundancy	14.4	11.1	14.3
CC(1/2)	1.000	1.000	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.6	293	50mM Citric acid/NaOH (pH 3.6), 10% PEG 1000