6GQI

Thermocrispum municipale cyclohexanone monooxygenase bound to hexanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	65.069, 93.690, 159.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 2.000
R-factor	0.14178
Rwork	0.139
R-free	0.19946
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m10
RMSD bond length	0.024
RMSD bond angle	2.197
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.400	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.148	0.800
Number of reflections	65972	4617
<I/σ(I)>	6.7	1.7
Completeness [%]	99.7	99.6
Redundancy	4.2	4.2
CC(1/2)	0.993	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	100 mM Tris-HCl, 30 % PEG 4000