3B4W

Crystal structure of Mycobacterium tuberculosis aldehyde dehydrogenase complexed with NAD+

Experimental procedure

実験手法	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795, 0.9800, 0.9600
Spacegroup name	P 43 21 2
格子定数 [Å]	135.111, 135.111, 72.543
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	39.896 - 1.800
R因子	0.1693
Rwork	0.168
R-free	0.19580
Structure solution method	MAD
結合長の平均二乗偏差(RMSD) [Å]	0.008
結合角の平均二乗偏差(RMSD) [度]	1.209
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	PHENIX

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	39.896	1.860
分解能 [Å] (高)	1.800	1.800
Rmerge_l_obs	0.091	0.511
独立反射数	62513
<I/σ(I)>	12.8	3.2
完全性 [%]	98.3	99.6
冗長性	7.5	7.4

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.1 M MES, 0.8 M Ammonium sulfate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K