Data quality metrics extracted from 4qgp.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": "eae0180d6eb199a97a9db02ee51af9fc",
  "space_group_name": "I 21 21 21",
  "unit_cell": {
    "a": 49.168,
    "b": 102.136,
    "c": 103.285,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97954],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.202,1.80],
    "number_observations_unique": 24327,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 10.160
      },
      {
        "type": "Completeness",
        "value": 97.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.860,1.800],
      "number_observations": 7837,
      "number_observations_unique": 4184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.605
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.860],
      "number_observations": 9446,
      "number_observations_unique": 4952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.940],
      "number_observations": 8990,
      "number_observations_unique": 4718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.030],
      "number_observations": 8274,
      "number_observations_unique": 4330,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.130],
      "number_observations": 9147,
      "number_observations_unique": 4784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.270],
      "number_observations": 8558,
      "number_observations_unique": 4460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.440],
      "number_observations": 8956,
      "number_observations_unique": 4661,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 9.8
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.690],
      "number_observations": 8642,
      "number_observations_unique": 4491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 13.6
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.070],
      "number_observations": 8609,
      "number_observations_unique": 4484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 22.7
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    },
    {
      "resolution_limits": [28.2,3.870],
      "number_observations": 8702,
      "number_observations_unique": 4483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 31.4
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    }
  ]

}
  

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


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