4Z3K

Human sepiapterin reductase in complex with the cofactor NADP+ and the trypthophan metabolite xanthurenic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-04
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00000
Spacegroup name	P 61
Unit cell lengths	143.964, 143.964, 180.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	124.676 - 2.350
R-factor	0.1825
Rwork	0.181
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hwk
RMSD bond length	0.020
RMSD bond angle	1.446
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	124.676	46.200	2.480
High resolution limit [Å]	2.350	7.430	2.350
Rmerge		0.023	1.085
Rmeas	0.111
Rpim	0.031	0.006	0.307
Total number of observations	1136272	39628	170620
Number of reflections	88165
<I/σ(I)>	20	79.4	2.8
Completeness [%]	100.0	99.6	100
Redundancy	12.9	13.9	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	2% W/V PEG1000, 1.9 M Ammonium sulfate, 0.1 M Hepes pH7.5