Data quality metrics extracted from 3hxa.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": "4942e11a843833f2cdd5a90c7bdad5b6",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 103.805,
    "b": 103.805,
    "c": 193.629,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.54,1.800],
    "number_observations_unique": 111375,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "I/SigI",
        "value": 2.958
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 9.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.80],
      "number_observations": 129054,
      "number_observations_unique": 15695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.921
        },
        {
          "type": "I/SigI",
          "value": 0.8
        },
        {
          "type": "Completeness",
          "value": 96.60
        },
        {
          "type": "Redundancy",
          "value": 8.20
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.90],
      "number_observations": 146377,
      "number_observations_unique": 15141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.570
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 98.70
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.01],
      "number_observations": 138188,
      "number_observations_unique": 14315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.15],
      "number_observations": 129545,
      "number_observations_unique": 13419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.32],
      "number_observations": 121502,
      "number_observations_unique": 12433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 9.80
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.55],
      "number_observations": 112804,
      "number_observations_unique": 11310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.00
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.85],
      "number_observations": 102590,
      "number_observations_unique": 9993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [4.02,3.29],
      "number_observations": 90309,
      "number_observations_unique": 8523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.60
        }
      ]
    },
    {
      "resolution_limits": [5.69,4.02],
      "number_observations": 72557,
      "number_observations_unique": 6688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.80
        }
      ]
    },
    {
      "resolution_limits": [81.54,5.69],
      "number_observations": 40223,
      "number_observations_unique": 3858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.40
        }
      ]
    }
  ]

}
  

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


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