7ZZL

Crystal structure of CYP106A1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-09-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97916
Spacegroup name	P 1
Unit cell lengths	63.690, 82.870, 84.860
Unit cell angles	95.36, 90.00, 90.00

Refinement procedure

Resolution	25.820 - 1.700
R-factor	0.1707
Rwork	0.169
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yt3
RMSD bond length	0.011
RMSD bond angle	1.662
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.920	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.066
Rmeas	0.079
Rpim	0.043
Number of reflections	168988	23968
<I/σ(I)>	7.05
Completeness [%]	88.9
Redundancy	3.3
CC(1/2)	0.996	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.3 M LiSO4, 30 % PEG 3350