1W8C

CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-8-ISOPROPYL-9H-PURIN-2- YLAMINE AND MONOMERIC CDK2

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-06-11
Detector	MAR scanner 345 mm plate
Spacegroup name	P 21 21 21
格子定数 [Å]	53.505, 71.935, 72.091
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	50.640 - 2.050
R因子	0.199
Rwork	0.196
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UNPUBLISHED DATA
結合長の平均二乗偏差(RMSD) [Å]	0.014
結合角の平均二乗偏差(RMSD) [度]	1.504
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.1.19)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	25.160	2.150
分解能 [Å] (高)	2.050	2.050
Rmerge_l_obs	0.040	0.100
独立反射数	17480
<I/σ(I)>	11.1	5
完全性 [%]	97.3	95.3
冗長性	3.9	3.9

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION	7.4		50 MM AMMONIUM ACETATE, 10% PEG 3350, 25% GLYCEROL, 100 MM HEPES PH 7.4. VAPOUR DIFFUSION