Data quality metrics extracted from 4h0a.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": "a5d7cbdf8aa88ce1affaf1ef9b43fac3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 56.386,
    "b": 78.189,
    "c": 77.161,
    "alpha": 90.00,
    "beta": 94.32,
    "gamma": 90.00
  },
  "wavelengths": [0.94640,0.97950,0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.181,1.90],
    "number_observations_unique": 52080,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 11.380
      },
      {
        "type": "Completeness",
        "value": 96.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.900],
      "number_observations": 19008,
      "number_observations_unique": 10028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.643
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 94.200
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations": 19688,
      "number_observations_unique": 10282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.395
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.050],
      "number_observations": 18340,
      "number_observations_unique": 9600,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.140],
      "number_observations": 18899,
      "number_observations_unique": 9897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.250],
      "number_observations": 19021,
      "number_observations_unique": 9977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 6.1
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations": 20011,
      "number_observations_unique": 10490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.580],
      "number_observations": 19135,
      "number_observations_unique": 10045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 11.3
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.840],
      "number_observations": 18809,
      "number_observations_unique": 9971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 16.9
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [4.080,3.250],
      "number_observations": 17843,
      "number_observations_unique": 9552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 26.6
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [29.181,4.080],
      "number_observations": 18960,
      "number_observations_unique": 9843,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 33.6
        },
        {
          "type": "Completeness",
          "value": 94.000
        }
      ]
    }
  ]

}
  

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


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