Data quality metrics extracted from 2pen.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": "444cde66a6311ca35da2c4fe12d72e23",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 93.335,
    "b": 93.335,
    "c": 411.990,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97890,0.87930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [411.990,2.800],
    "number_observations_unique": 46362,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "I/SigI",
        "value": 6.500
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 14.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.95,2.80],
      "number_observations": 98241,
      "number_observations_unique": 6617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.641
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.80
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.95],
      "number_observations": 93231,
      "number_observations_unique": 6285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.423
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.80
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.13],
      "number_observations": 87686,
      "number_observations_unique": 5926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.80
        }
      ]
    },
    {
      "resolution_limits": [3.61,3.35],
      "number_observations": 81291,
      "number_observations_unique": 5508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.80
        }
      ]
    },
    {
      "resolution_limits": [3.96,3.61],
      "number_observations": 75012,
      "number_observations_unique": 5106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 8.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.70
        }
      ]
    },
    {
      "resolution_limits": [4.43,3.96],
      "number_observations": 68455,
      "number_observations_unique": 4688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.60
        }
      ]
    },
    {
      "resolution_limits": [5.11,4.43],
      "number_observations": 59828,
      "number_observations_unique": 4143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.40
        }
      ]
    },
    {
      "resolution_limits": [6.26,5.11],
      "number_observations": 50847,
      "number_observations_unique": 3573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.20
        }
      ]
    },
    {
      "resolution_limits": [8.85,6.26],
      "number_observations": 39081,
      "number_observations_unique": 2822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 10.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.80
        }
      ]
    },
    {
      "resolution_limits": [91.03,8.85],
      "number_observations": 20522,
      "number_observations_unique": 1694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 14.8
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 12.10
        }
      ]
    }
  ]

}
  

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


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