5DQN

Polyethylene 600-bound form of P450 CYP125A3 mutant from Myobacterium Smegmatis - W83Y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	98
Detector technology	CCD
Collection date	2015-07-24
Detector	ADSC QUANTUM 315
Wavelength(s)	1.11585
Spacegroup name	I 41
Unit cell lengths	108.821, 108.821, 118.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.247 - 2.262
R-factor	0.1668
Rwork	0.165
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4apy
RMSD bond length	0.004
RMSD bond angle	0.799
Data reduction software	MOSFLM (7.0.1)
Data scaling software	SCALA (3.2.5)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	80.322
High resolution limit [Å]	1.760
Rmerge	0.043
Number of reflections	32185
<I/σ(I)>	19.37
Completeness [%]	99.7
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	298	Well contents (JCSG Core-III screen, G4): 0.1M Phosphate-Citrate buffer, pH 4.2 PEG 600, 40% v/v Drop Contents: 90% Well contents (see above) 10% Silver Bullets screen, B18: - 0.33% w/v 2,6-Naphthalenedisulfonic acid disodium salt - 0.33% w/v 2-Aminobenzenedisulfonic acid - 0.33% w/v m-Benzenedisulfonic acid disodium salt 0.02M HEPES sodium, pH 6.8