Data quality metrics extracted from 2pes.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "f6c863c9c9eacfa068adf006d832ed7b",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 79.55,
    "b": 95.32,
    "c": 104.33,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97970,1.34133],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.673,1.518],
    "number_observations_unique": 59288,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 4.700
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 6.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.60,1.52],
      "number_observations": 22936,
      "number_observations_unique": 7489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 0.4
        },
        {
          "type": "Completeness",
          "value": 84.60
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [1.70,1.60],
      "number_observations": 56847,
      "number_observations_unique": 8420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 0.6
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.70],
      "number_observations": 57957,
      "number_observations_unique": 7890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.81],
      "number_observations": 54370,
      "number_observations_unique": 7381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 6.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [2.15,1.96],
      "number_observations": 50220,
      "number_observations_unique": 6819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [2.40,2.15],
      "number_observations": 45194,
      "number_observations_unique": 6172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 14.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [2.77,2.40],
      "number_observations": 40080,
      "number_observations_unique": 5477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 16.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [3.39,2.77],
      "number_observations": 33519,
      "number_observations_unique": 4652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 17.9
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [4.80,3.39],
      "number_observations": 21221,
      "number_observations_unique": 3361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 18.4
        },
        {
          "type": "Completeness",
          "value": 92.30
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [47.67,4.80],
      "number_observations": 9077,
      "number_observations_unique": 1627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 17.5
        },
        {
          "type": "Completeness",
          "value": 78.70
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):