Data quality metrics extracted from 3qhd.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": "753aac98918ace0a9053a49b767531cb",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 117.82,
    "b": 67.95,
    "c": 60.22,
    "alpha": 90.0,
    "beta": 96.3,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,1.700],
    "number_observations_unique": 50822,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 30.360
      },
      {
        "type": "Completeness",
        "value": 97.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "number_observations": 5187,
      "number_observations_unique": 3066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 5.590
        },
        {
          "type": "Completeness",
          "value": 80.500
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 6923,
      "number_observations_unique": 3655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 6.680
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations": 7125,
      "number_observations_unique": 3610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 7.940
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "number_observations": 7156,
      "number_observations_unique": 3506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 8.820
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "number_observations": 7165,
      "number_observations_unique": 3357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 11.010
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.960],
      "number_observations": 7425,
      "number_observations_unique": 3313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 13.550
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.030],
      "number_observations": 7279,
      "number_observations_unique": 3161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 17.380
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.110],
      "number_observations": 8613,
      "number_observations_unique": 3030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 23.960
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.190],
      "number_observations": 8873,
      "number_observations_unique": 2887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 27.600
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.290],
      "number_observations": 9447,
      "number_observations_unique": 2829,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 31.700
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.400],
      "number_observations": 9476,
      "number_observations_unique": 2674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 36.980
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.530],
      "number_observations": 9693,
      "number_observations_unique": 2516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 41.530
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.690],
      "number_observations": 10882,
      "number_observations_unique": 2414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 47.580
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.870],
      "number_observations": 10830,
      "number_observations_unique": 2189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 55.300
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.100],
      "number_observations": 10266,
      "number_observations_unique": 2068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 62.010
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.400],
      "number_observations": 9106,
      "number_observations_unique": 1858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 70.340
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.390,3.800],
      "number_observations": 7870,
      "number_observations_unique": 1617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 75.140
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.390],
      "number_observations": 6919,
      "number_observations_unique": 1408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 79.620
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [7.600,5.380],
      "number_observations": 5313,
      "number_observations_unique": 1094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 78.740
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [20.0,7.600],
      "number_observations": 2475,
      "number_observations_unique": 570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 79.280
        },
        {
          "type": "Completeness",
          "value": 92.500
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 20.000 20.000 1.790
High resolution limit [Å] 1.700 7.600 1.740
R(merge) 0.0230 0.0190 0.0980
Completeness [%] 97.7 92.5 98.0


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

Resolution [Å] R(merge) Completeness [%]
20.000-7.600 0.0190 92.5
7.600-5.380 0.0170 99.9
5.380-4.390 0.0170 99.9
4.390-3.800 0.0180 99.3
3.800-3.400 0.0180 99.5
3.400-3.100 0.0200 99.8
3.100-2.870 0.0220 99.4
2.870-2.690 0.0250 99.3
2.690-2.530 0.0260 99.4
2.530-2.400 0.0280 99.7
2.400-2.290 0.0310 99.4
2.290-2.190 0.0380 98.0
2.190-2.110 0.0370 99.2
2.110-2.030 0.0460 98.2
2.030-1.960 0.0530 99.8
1.960-1.900 0.0670 98.9
1.900-1.840 0.0750 99.6
1.840-1.790 0.0810 99.0
1.790-1.740 0.0980 98.0
1.740-1.700 0.1250 80.5