Data quality metrics extracted from 2pyq.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": "be6711fe5220218bb8c0a74e761f7538",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 32.92,
    "b": 98.71,
    "c": 58.56,
    "alpha": 90.00,
    "beta": 90.39,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97910,0.97886],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.689,1.500],
    "number_observations_unique": 59568,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 7.770
      },
      {
        "type": "Completeness",
        "value": 97.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.50],
      "number_observations": 18894,
      "number_observations_unique": 9813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 88.70
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.55],
      "number_observations": 26587,
      "number_observations_unique": 13109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 97.80
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.62],
      "number_observations": 22465,
      "number_observations_unique": 11107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.69],
      "number_observations": 24013,
      "number_observations_unique": 11849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 98.60
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.78],
      "number_observations": 23412,
      "number_observations_unique": 11593,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.89],
      "number_observations": 24410,
      "number_observations_unique": 12125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.04],
      "number_observations": 23110,
      "number_observations_unique": 11478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 9.7
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.24],
      "number_observations": 23613,
      "number_observations_unique": 11724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 12.3
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [3.23,2.56],
      "number_observations": 23732,
      "number_observations_unique": 11845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 14.5
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [28.689,3.23],
      "number_observations": 22581,
      "number_observations_unique": 11458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 17.8
        },
        {
          "type": "Completeness",
          "value": 95.70
        }
      ]
    }
  ]

}
  

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


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