The man was captured at the scene of the hostage taking after being shot by the police, according to an official statement. No one else was injured.
The suspect was identified as being Yang Bing, a 32-year-old man from Kaixian county in Chongqing municipality, the police said.
He and three other men, who were also detained on Tuesday and whose names weren't made public, are suspected of stabbing a man to death on Saturday at a nightclub in Ningbo city, Zhejiang province, the police said.
At 12 pm on Tuesday, police officers in Nanjing, capital of East China's Jiangsu province, received a call from Ningbo police asking for help in catching Yang and the three other suspects, who were thought to be fleeing the law. They were believed to be on a long-distance bus bound for another province.
Nanjing police spotted the vehicle at about 1 pm and pulled it over near a toll station in front of the Third Yangtze Bridge.
During a check of the passengers onboard, Yang suddenly used a knife to take a 9-year-old girl hostage and to capture another passenger at the rear of the vehicle.
"Several policemen got on the coach and asked to check ID cards," said a passenger surnamed Chen. "They told all of the passengers to not move and to let women and children get off first."
Chen said that one of the suspects grabbed a girl as she tried to step off.
A standoff ensued, during which the police managed to get the other passengers off the bus.
At 2:20 pm, the three other suspects surrendered and left the bus. Yang, though, continued to confront the police.
He suddenly became agitated nearly an hour later. Afraid he might harm the hostages, the police opened fire and injured him.
Yang was captured at the scene, and the two hostages were freed uninjured, the police said.
Further investigations into the case are under way, the police said.
Chinese police tactical teams have been trained to deal with such situations, especially after eight hostages in Hong Kong were killed in a botched police rescue in the Philippines this past year.
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