Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3rzd.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": "b358228261506d2d187ff3067944ab6f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 157.538,
    "b": 221.266,
    "c": 192.175,
    "alpha": 90.00,
    "beta": 97.44,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.300],
    "number_observations_unique": 97374,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.173
      },
      {
        "type": "I/SigI",
        "value": 5.300
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 3.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.360,3.300],
      "number_observations_unique": 4848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.769
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.360],
      "number_observations_unique": 4824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.668
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.420],
      "number_observations_unique": 4918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.595
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.480],
      "number_observations_unique": 4810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.521
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.550],
      "number_observations_unique": 4852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.486
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.630],
      "number_observations_unique": 4832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.389
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.720],
      "number_observations_unique": 4869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.810],
      "number_observations_unique": 4862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.910],
      "number_observations_unique": 4847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [4.160,4.030],
      "number_observations_unique": 4878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [4.310,4.160],
      "number_observations_unique": 4852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.310],
      "number_observations_unique": 4873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [4.680,4.480],
      "number_observations_unique": 4887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.680],
      "number_observations_unique": 4868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [5.240,4.930],
      "number_observations_unique": 4876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [5.640,5.240],
      "number_observations_unique": 4888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [6.210,5.640],
      "number_observations_unique": 4870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [7.100,6.210],
      "number_observations_unique": 4899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [8.940,7.100],
      "number_observations_unique": 4892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.940],
      "number_observations_unique": 4929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.420
High resolution limit [Å]	3.300	8.940	3.360
R(merge)	0.1730	0.0600	0.6680
Completeness [%]	99.4	98.7	99.3
Multiplicity	3.8	3.7	3.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	8.940	0.0600	98.7	3.7
8.940	-	7.100	0.0700	99.4	3.8
7.100	-	6.210	0.1050	99.4	3.8
6.210	-	5.640	0.1220	99.5	3.9
5.640	-	5.240	0.1330	99.5	3.9
5.240	-	4.930	0.1310	99.4	3.9
4.930	-	4.680	0.1320	99.4	3.9
4.680	-	4.480	0.1420	99.4	3.8
4.480	-	4.310	0.1520	99.5	3.9
4.310	-	4.160	0.1760	99.5	3.9
4.160	-	4.030	0.2100	99.4	3.9
4.030	-	3.910	0.2510	99.4	3.9
3.910	-	3.810	0.3020	99.4	3.9
3.810	-	3.720	0.3440	99.3	3.9
3.720	-	3.630	0.3890	99.3	3.9
3.630	-	3.550	0.4860	99.3	3.9
3.550	-	3.480	0.5210	99.3	3.8
3.480	-	3.420	0.5950	99.4	3.8
3.420	-	3.360	0.6680	99.3	3.8
3.360	-	3.300	0.7690	99.2	3.8