4XWY

Crystal structure of human sepiapterin reductase in complex with an N-acetylserotinin analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99999
Spacegroup name	P 61
Unit cell lengths	144.840, 144.840, 180.695
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	125.435 - 2.350
R-factor	0.1868
Rwork	0.185
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hwk
RMSD bond length	0.008
RMSD bond angle	1.219
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP (11.2.08)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	125.435	46.308	2.480
High resolution limit [Å]	2.350	7.430	2.350
Rmerge		0.035	0.716
Rmeas	0.100
Rpim	0.030	0.011	0.220
Total number of observations	998773	31832	149858
Number of reflections	89220
<I/σ(I)>	15.8	44.9	3.4
Completeness [%]	100.0	99.6	100
Redundancy	11.2	11.1	11.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	2% W/V PEG1000, 2.5% V/V glycerol, 1.7 M Ammonium sulfate, 0.1 M Hepes