Data quality metrics extracted from 4hes.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": "37ee1b5f7475a829ba8e567413ef6b42",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 117.398,
    "b": 163.106,
    "c": 113.009,
    "alpha": 90.00,
    "beta": 90.38,
    "gamma": 90.00
  },
  "wavelengths": [0.97926,0.97942],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.900],
    "number_observations_unique": 162703,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.102
      },
      {
        "type": "I/SigI",
        "value": 7.900
      },
      {
        "type": "Completeness",
        "value": 97.600
      },
      {
        "type": "Redundancy",
        "value": 4.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 6529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "Completeness",
          "value": 78.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 7980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.348
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 8034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 8159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 8183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.090],
      "number_observations_unique": 8172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 8182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.190],
      "number_observations_unique": 8190,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.250],
      "number_observations_unique": 8189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations_unique": 8261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 8199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations_unique": 8259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations_unique": 8220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.700],
      "number_observations_unique": 8243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.840],
      "number_observations_unique": 8323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.020],
      "number_observations_unique": 8295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.250],
      "number_observations_unique": 8291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.580],
      "number_observations_unique": 8314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.090],
      "number_observations_unique": 8347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.160],
      "number_observations_unique": 8333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    }
  ]

}
  

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


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