7CEN

an x-ray structure of ferric L29E Mb in complex with Mg(II)

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	2020-01-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	39.609, 48.538, 77.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.970 - 2.350
R-factor	0.1708
Rwork	0.163
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6krc
RMSD bond length	0.015
RMSD bond angle	2.974
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.390
High resolution limit [Å]	2.350	2.350
Rmerge	0.164	0.498
Rpim	0.068	0.208
Number of reflections	11672	327
<I/σ(I)>	11.3	4.5
Completeness [%]	99.9
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16% PEG 8000, 0.1 M MES PH 6.0, 0.2 M magnesium chloride