5F5N

The structure of monooxygenase KstA11 in complex with NAD and its substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	56.476, 66.025, 176.319
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.105 - 1.304
R-factor	0.1446
Rwork	0.143
R-free	0.16570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f5l
RMSD bond length	0.006
RMSD bond angle	1.194
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.320
High resolution limit [Å]	1.300	3.530	1.300
Rmerge	0.084	0.063	0.386
Rmeas	0.092	0.070	0.419
Rpim	0.037	0.029	0.161
Total number of observations	1063765
Number of reflections	159744
<I/σ(I)>	12.3
Completeness [%]	99.6	94.7	99.9
Redundancy	6.7	5.9	6.8
CC(1/2)		0.993	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	Magnesium chloride hexahydrate,HEPES, Polyacrylic acid sodium salt 5100