7EMW

Crystal Structure of the HasAp V37G/K59Q Mutant Capturing Iron Tetraphenylporphyrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.700
Spacegroup name	P 21 21 21
Unit cell lengths	48.700, 58.340, 65.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.510 - 1.120
R-factor	0.1437
Rwork	0.143
R-free	0.15860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ell
RMSD bond length	0.010
RMSD bond angle	1.612
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.510	43.510	1.150
High resolution limit [Å]	1.120	5.010	1.120
Rmerge	0.070	0.055	4.390
Rmeas	0.071	0.056	4.447
Total number of observations	2853115
Number of reflections	72261	932	5294
<I/σ(I)>	24.82	81.18	1.2
Completeness [%]	100.0	99.7	99.9
Redundancy	39.483	33.545	38.848
CC(1/2)	0.999	0.998	0.487

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