Data quality metrics extracted from 3pay.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": "938485e686aeb2bfd48fed8c3e4fb829",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 67.107,
    "b": 78.776,
    "c": 84.105,
    "alpha": 93.88,
    "beta": 102.08,
    "gamma": 103.54
  },
  "wavelengths": [0.95370,0.97960,0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.465,2.50],
    "number_observations_unique": 54374,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 6.240
      },
      {
        "type": "Completeness",
        "value": 88.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.500],
      "number_observations": 9429,
      "number_observations_unique": 8670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.351
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 75.800
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.590],
      "number_observations": 10381,
      "number_observations_unique": 9575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 87.700
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.690],
      "number_observations": 10683,
      "number_observations_unique": 9875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 88.200
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.810],
      "number_observations": 10886,
      "number_observations_unique": 10125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 89.100
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.960],
      "number_observations": 11102,
      "number_observations_unique": 10351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 89.100
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.150],
      "number_observations": 10685,
      "number_observations_unique": 10029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 89.700
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.390],
      "number_observations": 10801,
      "number_observations_unique": 10197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 90.300
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.730],
      "number_observations": 10666,
      "number_observations_unique": 10126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 9.7
        },
        {
          "type": "Completeness",
          "value": 90.500
        }
      ]
    },
    {
      "resolution_limits": [5.350,4.260],
      "number_observations": 10630,
      "number_observations_unique": 10203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 90.400
        }
      ]
    },
    {
      "resolution_limits": [29.465,5.350],
      "number_observations": 11106,
      "number_observations_unique": 10781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 93.400
        }
      ]
    }
  ]

}
  

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


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