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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >The TB structural genomics consortium crystallization facility: towards automation from protein to electron density.
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The TB structural genomics consortium crystallization facility: towards automation from protein to electron density.

机译：结核病结构基因组学财团结晶设备:对自动化蛋白质的电子密度。

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摘要

The crystallization facility of the TB (Tuberculosis) structural genomics consortium, one of nine NIH sponsored p50 structural genomic centres, provides TB consortium members with automated crystallization, data collection and basic molecular replacement (MR) structure solution up to bias minimized electron density maps. Crystallization setup of up to ten proteins per day follows the CRYSTOOL combinatorial screen protocol using a modular and affordable robotic design with an open architecture. Components include screen preparation, plate setup, automated image acquisition and analysis, and optimisation design. A new 96 well crystallization plate has been designed for optimal robotic handling while maintaining ease of manual crystal harvesting. Robotic crystal mounting, screening, and data collection are conducted in-house and at the Advanced Light Source (ALS) in Berkeley. A simple automated protocol based on MR and homology based structure prediction automatically solves modestly difficult problems. Multiple search models are evaluated in parallel MR and the best multi-segment rigid body refined MR solution is subjected to simulated annealing torsion angle molecular dynamics using CNS, bringing even marginal MR solutions within the convergence radius of the subsequent highly effective bias removal and map reconstruction protocol, Shake&wARP, used to generate electron density for initial rebuilding. Real space correlation plots allow rapid assessment of local structure quality. Modular design of robotics and automated scripts using publicly available programs for structure solution allow for efficient high throughput crystallography - at a reasonable cost.
机译：结核病的结晶机制结构基因组学协会(肺结核),的九个国家卫生研究院赞助p50结构基因组中心,为结核联盟成员提供自动化的结晶,数据收集和基本分子置换(先生)结构解决方案偏差最小化电子密度地图。每天遵循CRYSTOOL组合屏幕协议使用模块化的和负担得起的机器人设计一个开放的体系结构。包括屏幕准备、板设置,自动图像采集和分析,优化设计。结晶板设计最优的机器人处理,同时保持放松手工水晶收获。安装、筛选和数据收集进行内部和先进的光源(ALS)在伯克利。基于协议基于先生和同源性结构适度预测自动解决困难的问题。评估并行先生和最好的解决方案是先生多刚体精制模拟退火扭转角分子动力学使用中枢神经系统,甚至带来边际先生在收敛性的解决方案随后的半径高效的偏见删除和地图重建协议,Shake&wARP,用于生成电子密度最初的重建。允许快速评估的局部结构质量。脚本使用公开可用的程序结构解决方案允许效率高吞吐量结晶学——在一个合理的成本。

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