3E8U

Crystal structure and thermodynamic analysis of diagnostic Fab 106.3 complexed with BNP 5-13 (C10A) reveal basis of selective molecular recognition

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
格子定数 [Å]	77.900, 88.878, 138.509
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	44.730 - 2.100
R因子	0.188
Rwork	0.185
R-free	0.24300
結合長の平均二乗偏差(RMSD) [Å]	0.010
結合角の平均二乗偏差(RMSD) [度]	1.236
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Quality characteristics

	Overall	Inner shell	Outer shell
分解能 [Å] (低)	50.000	50.000	2.180
分解能 [Å] (高)	2.100	4.520	2.100
Rmerge_l_obs	0.089	0.041	0.356
独立反射数	25672
完全性 [%]	90.3	99.7	53.7
冗長性	5.3	7.1	2

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP