1N97

Crystal Structure of CYP175A1 from Thermus thermophillus strain HB27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	160
Detector technology	CCD
Collection date	2001-06-22
Detector	ADSC QUANTUM 4
Wavelength(s)	1.10030
Spacegroup name	P 1 21 1
Unit cell lengths	64.538, 90.699, 74.516
Unit cell angles	90.00, 99.68, 90.00

Refinement procedure

Resolution	50.000 * - 1.800
R-factor	0.18376
Rwork	0.182
R-free	0.22800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fag
RMSD bond length	0.028 *
RMSD bond angle	2.100 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.057 *	0.354 *
Total number of observations	314845 *
Number of reflections	84011 *
<I/σ(I)>		3.1
Completeness [%]	94.1 *	72.5 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	295	0.4 M Na/K Tartrate, 100 mM Na Phosphate/citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium potassium tartrate	0.4 (M)
2	1	reservoir	sodium citrate/phosphate	100 (mM)	pH4.2
3	1	reservoir	1-phenylimidazole	1 (mM)	or 4-phenylimidazole
4	1	drop	protein	20 (mg/ml)