6OJV

Crystal structure of human thymidylate synthase delta(7-29) in complex with dUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97915
Spacegroup name	C 1 2 1
格子定数 [Å]	154.950, 103.033, 109.211
格子定数 [度]	90.00, 128.92, 90.00

精密化法

残基	48.556 - 2.593
R因子	0.2417
Rwork	0.240
R-free	0.26880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzw
結合長の平均二乗偏差(RMSD) [Å]	0.002
結合角の平均二乗偏差(RMSD) [度]	0.511
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	50.000	2.750
分解能 [Å] (高)	2.590	2.590
独立反射数	41155	6486
<I/σ(I)>	12.75	1.44
完全性 [%]	98.7	97.1
冗長性	6.6	6.4
CC(1/2)	0.996	0.807

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, SITTING DROP	6.5	295.15	Well solution 5% PEG 8000, 40% MPD, and 0.1M Na cacodylate Drop ratio 1:1 Enzyme mix/well solution