5OG9

The BM3 mutant WIFI-WC heme domain in complex with testosterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-22
Detector	DECTRIS PILATUS3 R CdTe 300K-W
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	67.390, 89.502, 172.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.640 - 2.090
R-factor	0.19504
Rwork	0.193
R-free	0.23865
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jpz
RMSD bond length	0.015
RMSD bond angle	1.768
Data reduction software	xia2
Data scaling software	xia2
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.640	2.140
High resolution limit [Å]	2.090	2.090
Rmerge	0.075	0.731
Number of reflections	62142	4452
<I/σ(I)>	14.7	2.4
Completeness [%]	99.0	97.3
Redundancy	6.7	6.7
CC(1/2)	0.999	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	25% w/v PEG 550 MME, 0.1 M MES pH 6.5, 0.01 M zinc sulfate heptahydrate