Data quality metrics extracted from 4q1z.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": "c1eb28fcc7126141e2aa2795488122f8",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 76.202,
    "b": 76.202,
    "c": 174.721,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91837,0.97867,0.97806],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.120,2.50],
    "number_observations_unique": 20991,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 14.740
      },
      {
        "type": "Completeness",
        "value": 99.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.500],
      "number_observations": 14284,
      "number_observations_unique": 3730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.978
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 92.800
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.590],
      "number_observations": 14621,
      "number_observations_unique": 3781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.699
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.690],
      "number_observations": 15101,
      "number_observations_unique": 3926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.473
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.810],
      "number_observations": 14769,
      "number_observations_unique": 3949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.960],
      "number_observations": 14218,
      "number_observations_unique": 4017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.150],
      "number_observations": 15567,
      "number_observations_unique": 3895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 11.6
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.390],
      "number_observations": 15167,
      "number_observations_unique": 3922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 18.3
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.730],
      "number_observations": 14597,
      "number_observations_unique": 3897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 26.0
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.350,4.260],
      "number_observations": 14474,
      "number_observations_unique": 3935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 33.6
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [29.12,5.350],
      "number_observations": 15346,
      "number_observations_unique": 3999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 39.2
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    }
  ]

}
  

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


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