Data quality metrics extracted from 3es1.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": "e1370962441307156f1adc063d4d75ac",
  "space_group_name": "P 64 2 2",
  "unit_cell": {
    "a": 78.33,
    "b": 78.33,
    "c": 107.32,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.92522,0.97932,0.97879],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.665,1.91],
    "number_observations_unique": 15326,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.147
      },
      {
        "type": "I/SigI",
        "value": 13.430
      },
      {
        "type": "Completeness",
        "value": 98.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.98,1.91],
      "number_observations": 22127,
      "number_observations_unique": 2830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 97.40
        }
      ]
    },
    {
      "resolution_limits": [2.06,1.98],
      "number_observations": 22211,
      "number_observations_unique": 2828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.06],
      "number_observations": 20841,
      "number_observations_unique": 2666,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 97.50
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.15],
      "number_observations": 21305,
      "number_observations_unique": 2725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 97.80
        }
      ]
    },
    {
      "resolution_limits": [2.41,2.26],
      "number_observations": 23369,
      "number_observations_unique": 2972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 97.90
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.41],
      "number_observations": 21323,
      "number_observations_unique": 2711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.59],
      "number_observations": 22057,
      "number_observations_unique": 2808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [3.26,2.85],
      "number_observations": 22280,
      "number_observations_unique": 2832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 18.2
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    },
    {
      "resolution_limits": [4.10,3.26],
      "number_observations": 22138,
      "number_observations_unique": 2828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 33.0
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [28.665,4.10],
      "number_observations": 22589,
      "number_observations_unique": 2872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 44.0
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    }
  ]

}
  

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


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