7E7F

Human CYP11B1 mutant in complex with metyrapone

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	2018-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	75.180, 84.600, 85.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.020 - 1.400
R-factor	0.1409
Rwork	0.140
R-free	0.16340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dvq
RMSD bond length	0.008
RMSD bond angle	1.530
Data reduction software	ARP/wARP (7.6)
Data scaling software	XSCALE (Nov 11,2017)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.020	47.020	1.480
High resolution limit [Å]	1.400	4.180	1.400
Rmerge	0.045	0.033	1.134
Rmeas	0.046	0.034	1.174
Total number of observations	1816384
Number of reflections	105301	4328	14777
<I/σ(I)>	29.34	83.21	2.16
Completeness [%]	97.6	99.8	90
Redundancy	17.249	16.19	14.394
CC(1/2)	1.000	0.999	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	100mM potassium phosphate, 150mM NaCl, 4% w/v PEG 3350