8HG9

Cytochrome P450 steroid hydroxylase (BaCYP106A6) from Bacillus species

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	54.634, 99.231, 94.424
Unit cell angles	90.00, 106.49, 90.00

Refinement procedure

Resolution	37.590 - 2.790
R-factor	0.2259
Rwork	0.224
R-free	0.26920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	modeling
RMSD bond length	0.002
RMSD bond angle	0.534
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.940
High resolution limit [Å]	2.790	2.800
Number of reflections	22227	3161
<I/σ(I)>	31
Completeness [%]	99.1
Redundancy	6.4
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		295	0.18 M Ammonium Citrate Dibasic, 22% (w/v) PEG 3350