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To fully unlock Mega Zygarde in Pokémon Legends: Z-A, you need to complete certain tasks, which typically happen naturally as you progress through the game. The game’s main mascot, Zygarde, is getting a Mega Evolution, making it a very strong option for battles because of its type and stats.
While you’ll start by catching weaker Pokémon in Lumiose City, eventually Legendary Pokémon will begin appearing in the city itself. Zygarde shows up throughout the game, observing your efforts to contain other Rogue Mega Evolutions like Mega Victreebel and Mega Camerupt. Later on, you’ll get the chance to catch Zygarde and even transform it into Mega Zygarde.
The process to catch Zygarde starts after you finish Main Mission 42. Before that, you’ll complete related quests. During Main Mission 40: The One That Gives, you need to catch Xerneas. After that, in Main Mission 41: The One That Takes, you’ll catch Yveltal. Both of these missions are available after you watch the credits and complete the Infinite Z-A Royale challenge. Then, in Main Mission 42: To Keep The World In Balance, you’ll face a tough battle against a specific NPC. After winning, you’ll encounter Zygarde.
To get Zygarde, you’ll have to fight it in three back-to-back Rogue Battles, each one with a different form—10%, 50%, and Complete. If you succeed in defeating Zygarde in all three, you’ll be able to catch it. The catch is guaranteed, so you can choose any Poké Ball based on what looks best to you.
During the battles, it’s a good idea to use Fairy and Ice types, such as Mega Clefable, Mega Gardevoir, or Mega Froslass. Avoid using Fire or Poison types like Mega Victreebel because Zygarde resists those types.
After defeating Zygarde, you’ll receive the Zygarde Cube, which lets you change its forms. Plus, you’ll be able to use Mega Zygarde since its Mega Stone, Zygardite, is accessible earlier in the game.
To get Zygardite, you’ll fight Zygarde for the first time during Main Mission 10 in Lumiose City. You’ll face it in a relatively easy battle and earn what seems like a small pebble, but this is actually Zygardite. You’ll hold onto it until the final major quest, Main Mission 37, when it’s revealed that the pebble is Zygardite.
Once you have both Zygardite and Zygarde, you can use them to bring Mega Zygarde into battle. You’ll come across Mega Zygarde naturally during the main story, but seeing it fully in action only happens after you finish Pokémon Legends: Z-A. Be patient, and you’ll eventually get to see and use this powerful form.