5A0C

Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Detector	BRUKER
Spacegroup name	P 32
格子定数 [Å]	71.517, 71.517, 97.400
格子定数 [度]	90.00, 90.00, 120.00

精密化法

分解能	38.290 - 2.100
R因子	0.16553
Rwork	0.163
R-free	0.21279
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
結合長の平均二乗偏差(RMSD) [Å]	0.027
結合角の平均二乗偏差(RMSD) [度]	2.643
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	38.250	2.200
分解能 [Å] (高)	2.100	2.100
Rmerge_l_obs	0.080	0.430
独立反射数	32441
<I/σ(I)>	18.21	2.6
完全性 [%]	99.6	97.2
冗長性	6.95	3.8

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1				0.1M MES AT PH6.5,1.2M SODIUMMALONATE