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

Data quality metrics extracted from 3ni3.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": "2576569a8734bd1775cb051cfaf22a81",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 64.045,
    "b": 64.194,
    "c": 64.247,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97853,0.92000,0.92050,0.86700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.340],
    "number_observations_unique": 56158,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 13.400
      },
      {
        "type": "Completeness",
        "value": 95.100
      },
      {
        "type": "Redundancy",
        "value": 6.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.370,1.350],
      "number_observations_unique": 2355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.370],
      "number_observations_unique": 2303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.403
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.390],
      "number_observations_unique": 2326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [1.430,1.410],
      "number_observations_unique": 2356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.430],
      "number_observations_unique": 2305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.450],
      "number_observations_unique": 2338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.480],
      "number_observations_unique": 2319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.510],
      "number_observations_unique": 2351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.540],
      "number_observations_unique": 2379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [1.600,1.570],
      "number_observations_unique": 2294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.600],
      "number_observations_unique": 2335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.640],
      "number_observations_unique": 2356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.680],
      "number_observations_unique": 2302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.720],
      "number_observations_unique": 2378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.770],
      "number_observations_unique": 2344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.830],
      "number_observations_unique": 2200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.900],
      "number_observations_unique": 1783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 75.600
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.970],
      "number_observations_unique": 2363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.060],
      "number_observations_unique": 2352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.170],
      "number_observations_unique": 1399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 58.700
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.310],
      "number_observations_unique": 2363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.490],
      "number_observations_unique": 2385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.740],
      "number_observations_unique": 2427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.130],
      "number_observations_unique": 1475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 60.200
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.950],
      "number_observations_unique": 2370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.390
High resolution limit [Å]	1.340	3.950	1.370
R(merge)	0.0770	0.0540	0.4030
Completeness [%]	95.1	92.3	100.0
Multiplicity	6.9	6.4	6.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	3.950	0.0540	92.3	6.4
3.950	-	3.130	0.0620	60.2	6.3
3.130	-	2.740	0.0620	99.9	6.7
2.740	-	2.490	0.0670	100.0	6.9
2.490	-	2.310	0.0720	99.9	6.9
2.310	-	2.170	0.0970	58.7	5.7
2.170	-	2.060	0.0860	100.0	7.1
2.060	-	1.970	0.0800	99.9	7.1
1.970	-	1.900	0.0990	75.6	6.1
1.900	-	1.830	0.0890	93.3	6.9
1.830	-	1.770	0.0910	99.9	7.2
1.770	-	1.720	0.1060	100.0	7.2
1.720	-	1.680	0.1140	99.9	7.2
1.680	-	1.640	0.1290	100.0	7.2
1.640	-	1.600	0.1410	100.0	7.2
1.600	-	1.570	0.1490	100.0	7.1
1.570	-	1.540	0.1810	99.9	7.1
1.540	-	1.510	0.1910	100.0	7.1
1.510	-	1.480	0.2300	100.0	7.1
1.480	-	1.450	0.2710	99.9	7.1
1.450	-	1.430	0.3690	100.0	7.0
1.430	-	1.410	0.3770	100.0	7.0
1.410	-	1.390	0.3820	100.0	6.7
1.390	-	1.370	0.4030	100.0	6.4
1.370	-	1.350	0.4530	99.9	5.9